BaNiSn3 Structure : ABC3_tI10_107_a_a_ab
| 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:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & z_{1} \, \mathbf{a}_{1} + z_{1} \, \mathbf{a}_{2} & = & z_{1}c \, \mathbf{\hat{z}} & \left(2a\right) & \text{Ba} \\ \mathbf{B}_{2} & = & z_{2} \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2} & = & z_{2}c \, \mathbf{\hat{z}} & \left(2a\right) & \text{Ni} \\ \mathbf{B}_{3} & = & z_{3} \, \mathbf{a}_{1} + z_{3} \, \mathbf{a}_{2} & = & z_{3}c \, \mathbf{\hat{z}} & \left(2a\right) & \text{Sn I} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{1} + z_{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(4b\right) & \text{Sn II} \\ \mathbf{B}_{5} & = & z_{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + z_{4}c \, \mathbf{\hat{z}} & \left(4b\right) & \text{Sn II} \\ \end{array} \]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.