Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A4B7C2_hP39_153_2c_a3c_c-001

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Trigonal Li$_{4}$P$_{2}$O$_{7}$ Structure: A4B7C2_hP39_153_2c_a3c_c-001

Picture of Structure; Click for Big Picture
Prototype Li$_{4}$O$_{7}$P$_{2}$
AFLOW prototype label A4B7C2_hP39_153_2c_a3c_c-001
ICSD 130427
CCDC 1867263
Pearson symbol hP39
Space group number 153
Space group symbol $P3_212$
AFLOW prototype command aflow --proto=A4B7C2_hP39_153_2c_a3c_c-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}$

  • This is a metastable state prepared from the melt. (Ragu\v{z}, 2019) also found a triclinic phase.
  • Space group $P3_{2}12$ #153 is chiral, Sohncke Class 2, and so this structure should also appear in the enantiomorphic space group $P3_{1}12$ #151, but we have not found any references to that structure in the literature.

\[ \begin{array}{ccc} \mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}} \end{array}\]

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\frac{2}{3} \, \mathbf{a}_{3}$ = $- \sqrt{3}a x_{1} \,\mathbf{\hat{y}}+\frac{2}{3}c \,\mathbf{\hat{z}}$ (3a) O I
$\mathbf{B_{2}}$ = $x_{1} \, \mathbf{a}_{1}+2 x_{1} \, \mathbf{a}_{2}+\frac{1}{3} \, \mathbf{a}_{3}$ = $\frac{3}{2}a x_{1} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}$ (3a) O I
$\mathbf{B_{3}}$ = $- 2 x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}$ = $- \frac{3}{2}a x_{1} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}$ (3a) O I
$\mathbf{B_{4}}$ = $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{2} + y_{2}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{2} - y_{2}\right) \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ (6c) Li I
$\mathbf{B_{5}}$ = $- y_{2} \, \mathbf{a}_{1}+\left(x_{2} - y_{2}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{2} - 2 y_{2}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}+\frac{1}{3}c \left(3 z_{2} + 2\right) \,\mathbf{\hat{z}}$ (6c) Li I
$\mathbf{B_{6}}$ = $- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(2 x_{2} - y_{2}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) Li I
$\mathbf{B_{7}}$ = $- y_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(x_{2} + y_{2}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{2} - y_{2}\right) \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) Li I
$\mathbf{B_{8}}$ = $- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}- \left(z_{2} - \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(- x_{2} + 2 y_{2}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}- \frac{1}{3}c \left(3 z_{2} - 2\right) \,\mathbf{\hat{z}}$ (6c) Li I
$\mathbf{B_{9}}$ = $x_{2} \, \mathbf{a}_{1}+\left(x_{2} - y_{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(2 x_{2} - y_{2}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{2} \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ (6c) Li I
$\mathbf{B_{10}}$ = $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ (6c) Li II
$\mathbf{B_{11}}$ = $- y_{3} \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{3} - 2 y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+\frac{1}{3}c \left(3 z_{3} + 2\right) \,\mathbf{\hat{z}}$ (6c) Li II
$\mathbf{B_{12}}$ = $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) Li II
$\mathbf{B_{13}}$ = $- y_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) Li II
$\mathbf{B_{14}}$ = $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(- x_{3} + 2 y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}- \frac{1}{3}c \left(3 z_{3} - 2\right) \,\mathbf{\hat{z}}$ (6c) Li II
$\mathbf{B_{15}}$ = $x_{3} \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ (6c) Li II
$\mathbf{B_{16}}$ = $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{4} + y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ (6c) O II
$\mathbf{B_{17}}$ = $- y_{4} \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{4} - 2 y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}+\frac{1}{3}c \left(3 z_{4} + 2\right) \,\mathbf{\hat{z}}$ (6c) O II
$\mathbf{B_{18}}$ = $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(2 x_{4} - y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) O II
$\mathbf{B_{19}}$ = $- y_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(x_{4} + y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) O II
$\mathbf{B_{20}}$ = $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(- x_{4} + 2 y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}- \frac{1}{3}c \left(3 z_{4} - 2\right) \,\mathbf{\hat{z}}$ (6c) O II
$\mathbf{B_{21}}$ = $x_{4} \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(2 x_{4} - y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ (6c) O II
$\mathbf{B_{22}}$ = $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{5} + y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ (6c) O III
$\mathbf{B_{23}}$ = $- y_{5} \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\left(z_{5} + \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{5} - 2 y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}+\frac{1}{3}c \left(3 z_{5} + 2\right) \,\mathbf{\hat{z}}$ (6c) O III
$\mathbf{B_{24}}$ = $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(2 x_{5} - y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) O III
$\mathbf{B_{25}}$ = $- y_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(x_{5} + y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) O III
$\mathbf{B_{26}}$ = $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(- x_{5} + 2 y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}- \frac{1}{3}c \left(3 z_{5} - 2\right) \,\mathbf{\hat{z}}$ (6c) O III
$\mathbf{B_{27}}$ = $x_{5} \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(2 x_{5} - y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ (6c) O III
$\mathbf{B_{28}}$ = $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{6} + y_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{6} - y_{6}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ (6c) O IV
$\mathbf{B_{29}}$ = $- y_{6} \, \mathbf{a}_{1}+\left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\left(z_{6} + \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{6} - 2 y_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{6} \,\mathbf{\hat{y}}+\frac{1}{3}c \left(3 z_{6} + 2\right) \,\mathbf{\hat{z}}$ (6c) O IV
$\mathbf{B_{30}}$ = $- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(2 x_{6} - y_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) O IV
$\mathbf{B_{31}}$ = $- y_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(x_{6} + y_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{6} - y_{6}\right) \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) O IV
$\mathbf{B_{32}}$ = $- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}- \left(z_{6} - \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(- x_{6} + 2 y_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{6} \,\mathbf{\hat{y}}- \frac{1}{3}c \left(3 z_{6} - 2\right) \,\mathbf{\hat{z}}$ (6c) O IV
$\mathbf{B_{33}}$ = $x_{6} \, \mathbf{a}_{1}+\left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(2 x_{6} - y_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ (6c) O IV
$\mathbf{B_{34}}$ = $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{7} + y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{7} - y_{7}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ (6c) P I
$\mathbf{B_{35}}$ = $- y_{7} \, \mathbf{a}_{1}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+\left(z_{7} + \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(x_{7} - 2 y_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{7} \,\mathbf{\hat{y}}+\frac{1}{3}c \left(3 z_{7} + 2\right) \,\mathbf{\hat{z}}$ (6c) P I
$\mathbf{B_{36}}$ = $- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(2 x_{7} - y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) P I
$\mathbf{B_{37}}$ = $- y_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{3}\right) \, \mathbf{a}_{3}$ = $- \frac{1}{2}a \left(x_{7} + y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{7} - y_{7}\right) \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{3}\right) \,\mathbf{\hat{z}}$ (6c) P I
$\mathbf{B_{38}}$ = $- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}- \left(z_{7} - \frac{2}{3}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(- x_{7} + 2 y_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{7} \,\mathbf{\hat{y}}- \frac{1}{3}c \left(3 z_{7} - 2\right) \,\mathbf{\hat{z}}$ (6c) P I
$\mathbf{B_{39}}$ = $x_{7} \, \mathbf{a}_{1}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \left(2 x_{7} - y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ (6c) P I

References

  • B. Raguž, K. Wittich, and R. Glaum, Two New, Metastable Polymorphs of Lithium Pyrophosphate Li$_{4}$P$_{2}$O$_{7}$, Eur. J. Inorg. Chem. 2019, 1688–1696 (2019), doi:10.1002/ejic.201801100.

Found in

  • Inorganic Crystal Structure Database. Entry 130427 (Li2P2O7).

First cited in

  • N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).

Geometry files


Prototype Generator

aflow --proto=A4B7C2_hP39_153_2c_a3c_c --params=$a,c/a,x_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7}$

Species:

Running:

Output: