Litharge (tetragonal PbO, $B10$) Structure: AB_tP4_129_a_c-001
| Prototype | OPb |
| AFLOW prototype label | AB_tP4_129_a_c-001 |
| Strukturbericht designation | $B10$ |
| Mineral name | litharge |
| ICSD | 62840 |
| CCDC | 1626021 |
| Pearson symbol | tP4 |
| Space group number | 129 |
| Space group symbol | $P4/nmm$ |
| AFLOW prototype command |
aflow --proto=AB_tP4_129_a_c-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}$ |
Other compounds with this structure
BiIn, FeS (mackinawite), FeSe, SnO, TlF-I
- This is the tetragonal room temperature form reported by (Boher, 1985), with data taken at 77.6K. They claim a transformation to the orthorhombic $\alpha$–PbO phase below 77K. See the discuss of the problems with this transition on the $\alpha$–PbO page.
- This structure is the binary version of the $A_{d}$ ($\beta$–Np) structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}$ | (2a) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}$ | (2a) | O I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Pb I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Pb I |
References
- P. Boher, P. Garnier, J. R. Gavarri, and A. W. Hewat, Monoxyde quadratique PbOα(I): Description de la transition structurale ferroe'lastique, J. Solid State Chem. 57, 343–350 (1985), doi:10.1016/0022-4596(85)90197-5.
Found in
- P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn.
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=AB_tP4_129_a_c --params=$a,c/a,z_{2}$