BaNiSn3 Structure : ABC3_tI10_107_a_a_ab

Picture of Structure; Click for Big Picture
Prototype : BaNiSn3
AFLOW prototype label : ABC3_tI10_107_a_a_ab
Strukturbericht designation : None
Pearson symbol : tI10
Space group number : 107
Space group symbol : $I4mm$
AFLOW prototype command : aflow --proto=ABC3_tI10_107_a_a_ab
--params=
$a$,$c/a$,$z_{1}$,$z_{2}$,$z_{3}$,$z_{4}$


Other compounds with this structure

  • BaPdSn3, CeCuAl3, EuPdGe3, LaOsSb3, SrIrAl3, SrNiSn3, SrPdAl3, and SrPtAl3

  • This is a ternary form of the $D1_{3}$ (BaAl4) structure. The atomic positions in both conventional cells are approximately the same, but the distribution of the atoms on those sites and the resulting relaxation leads to a different structure.
  • Although (Dörrscheidt, 1978) give the structural information for BaPtSn3 before that of BaNiSn3, (Shatruk, 2019) and others list BaNiSn3 as the prototype for this structure.
  • Space group $I4mm$ #107 does not specify the origin of the $z$–axis. (Dörrscheidt, 1978) places the barium atom at the origin.

Body-centered Tetragonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & - \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} - \frac12 \, c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & z_{1} \, \mathbf{a}_{1} + z_{1} \, \mathbf{a}_{2} & = & z_{1}c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ba} \\ \mathbf{B}_{2} & = & z_{2} \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2} & = & z_{2}c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ni} \\ \mathbf{B}_{3} & = & z_{3} \, \mathbf{a}_{1} + z_{3} \, \mathbf{a}_{2} & = & z_{3}c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Sn I} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{1} + z_{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(4b\right) & \mbox{Sn II} \\ \mathbf{B}_{5} & = & z_{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + z_{4}c \, \mathbf{\hat{z}} & \left(4b\right) & \mbox{Sn II} \\ \end{array} \]

References

  • W. Dörrscheidt and H. Schäfer, Die Struktur des BaPtSn3, BaNiSn3 und SrNiSn3 und ihre Verwandtschaft zum ThCr2Si2–Strukturtyp, J. Less–Common Met. 58, 209–216 (1978), doi:10.1016/0022-5088(78)90202-3.

Geometry files


Prototype Generator

aflow --proto=ABC3_tI10_107_a_a_ab --params=

Species:

Running:

Output: