Ullmanite (NiSSb, $F0_{1}$) Structure: ABC_cP12_198_a_a_a
| Prototype | : | NiSSb |
| AFLOW prototype label | : | ABC_cP12_198_a_a_a |
| Strukturbericht designation | : | $F0_{1}$ |
| Pearson symbol | : | cP12 |
| Space group number | : | 198 |
| Space group symbol | : | $\text{P2}_{1}\text{3}$ |
| AFLOW prototype command | : | aflow --proto=ABC_cP12_198_a_a_a --params=$a$,$x_{1}$,$x_{2}$,$x_{3}$ |
Other compounds with this structure
- CoAsS (Cobaltite), (Co,Ni)SbS, AsBaPt, AsPdS, BiIrS, BiRhSe, CaPtSi, CrPtSb, EuPtSi, IrLaSi, IrSbSe, many others
- (Ewald, 1928) originally designated CoAsS as Strukturbericht $F1$. This was later changed to $F0_{1}$. We follow (Parthé, 1993) in using NiSbS as the prototype for this structure. The Sb-$4a$ Wyckoff parameter ($x_{3}$) has been corrected from 0.875 to 0.625, matching the bonding distances given by (Y. Takéuchi, 1957) (corrected on 2021/05/10).
Simple Cubic primitive vectors:
\[ \begin{array}{ccc} \mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & a \, \mathbf{\hat{z}} \end{array} \]
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = &x_{1} \, \mathbf{a}_{1}+ x_{1} \, \mathbf{a}_{2}+ x_{1} \, \mathbf{a}_{3}& = &x_{1} \, a \, \mathbf{\hat{x}}+ x_{1} \, a \, \mathbf{\hat{y}}+ x_{1} \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{Ni} \\ \mathbf{B}_{2} & = &\left(\frac12 - x_{1}\right) \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+ \left(\frac12 + x_{1}\right) \, \mathbf{a}_{3}& = &\left(\frac12 - x_{1}\right) \, a \, \mathbf{\hat{x}}- x_{1} \, a \, \mathbf{\hat{y}}+ \left(\frac12 + x_{1}\right) \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{Ni} \\ \mathbf{B}_{3} & = &- x_{1} \, \mathbf{a}_{1}+ \left(\frac12 + x_{1}\right) \, \mathbf{a}_{2}+ \left(\frac12 - x_{1}\right) \, \mathbf{a}_{3}& = &- x_{1} \, a \, \mathbf{\hat{x}}+ \left(\frac12 + x_{1}\right) \, a \, \mathbf{\hat{y}}+ \left(\frac12 - x_{1}\right) \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{Ni} \\ \mathbf{B}_{4} & = &+ \left(\frac12 + x_{1}\right) \, \mathbf{a}_{1}+ \left(\frac12 - x_{1}\right) \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}& = &+ \left(\frac12 + x_{1}\right) \, a \, \mathbf{\hat{x}}+ \left(\frac12 - x_{1}\right) \, a \, \mathbf{\hat{y}}- x_{1} \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{Ni} \\ \mathbf{B}_{5} & = &x_{2} \, \mathbf{a}_{1}+ x_{2} \, \mathbf{a}_{2}+ x_{2} \, \mathbf{a}_{3}& = &x_{2} \, a \, \mathbf{\hat{x}}+ x_{2} \, a \, \mathbf{\hat{y}}+ x_{2} \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{S} \\ \mathbf{B}_{6} & = &\left(\frac12 - x_{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+ \left(\frac12 + x_{2}\right) \, \mathbf{a}_{3}& = &\left(\frac12 - x_{2}\right) \, a \, \mathbf{\hat{x}}- x_{2} \, a \, \mathbf{\hat{y}}+ \left(\frac12 + x_{2}\right) \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{S} \\ \mathbf{B}_{7} & = &- x_{2} \, \mathbf{a}_{1}+ \left(\frac12 + x_{2}\right) \, \mathbf{a}_{2}+ \left(\frac12 - x_{2}\right) \, \mathbf{a}_{3}& = &- x_{2} \, a \, \mathbf{\hat{x}}+ \left(\frac12 + x_{2}\right) \, a \, \mathbf{\hat{y}}+ \left(\frac12 - x_{2}\right) \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{S} \\ \mathbf{B}_{8} & = &+ \left(\frac12 + x_{2}\right) \, \mathbf{a}_{1}+ \left(\frac12 - x_{2}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}& = &+ \left(\frac12 + x_{2}\right) \, a \, \mathbf{\hat{x}}+ \left(\frac12 - x_{2}\right) \, a \, \mathbf{\hat{y}}- x_{2} \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{S} \\ \mathbf{B}_{9} & = &x_{3} \, \mathbf{a}_{1}+ x_{3} \, \mathbf{a}_{2}+ x_{3} \, \mathbf{a}_{3}& = &x_{3} \, a \, \mathbf{\hat{x}}+ x_{3} \, a \, \mathbf{\hat{y}}+ x_{3} \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{Sb} \\ \mathbf{B}_{10} & = &\left(\frac12 - x_{3}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+ \left(\frac12 + x_{3}\right) \, \mathbf{a}_{3}& = &\left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{x}}- x_{3} \, a \, \mathbf{\hat{y}}+ \left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{Sb} \\ \mathbf{B}_{11} & = &- x_{3} \, \mathbf{a}_{1}+ \left(\frac12 + x_{3}\right) \, \mathbf{a}_{2}+ \left(\frac12 - x_{3}\right) \, \mathbf{a}_{3}& = &- x_{3} \, a \, \mathbf{\hat{x}}+ \left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{y}}+ \left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{Sb} \\ \mathbf{B}_{12} & = &+ \left(\frac12 + x_{3}\right) \, \mathbf{a}_{1}+ \left(\frac12 - x_{3}\right) \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}& = &+ \left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{x}}+ \left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{y}}- x_{3} \, a \, \mathbf{\hat{z}}& \left(4a\right) & \text{Sb} \\ \end{array} \]References
- Y. Takéuchi, The Absolute Structure of Ullmanite, NiSbS, Mineralogical Journal 2, 90–102 (1957), doi:10.2465/minerj1953.2.90.
- P. P. Ewald and C. Hermann, Strukturbericht 1913-1928 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).
- E. Parthé, L. Gelato, B. Chabot, M. Penso, K. Cenzula, and R. Gladyshevskii, Gmelin Handbook of Inorganic and Organometallic Chemistry: Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types (Springer-Verlag, Berlin, Heidelberg, 1993), 8th edn., doi:10.1007/978-3-662-02909-1_3.