BaS3 ($D0_{17}$) Structure: AB3_tP8_113_a_ce

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Prototype : BaS3
AFLOW prototype label : AB3_tP8_113_a_ce
Strukturbericht designation : $D0_{17}$
Pearson symbol : tP8
Space group number : 113
Space group symbol : $\mbox{P}\bar{4}\mbox{2}_{1}\mbox{m}$
AFLOW prototype command : aflow --proto=AB3_tP8_113_a_ce
--params=
$a$,$c/a$,$z_{2}$,$x_{3}$,$z_{3}$


Other compounds with this structure

  • AgDyTe2, AgHgTe2, AgErTe2, AgTe2Tm, AgGdTe2, AgTe2Y, BaSe3, BaTe3

  • Not to be confused with the other BaS3 structure, which has space group P21212 (#18).

Simple Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =&0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & =&0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ba} \\ \mathbf{B}_{2} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}& \left(2a\right) & \mbox{Ba} \\ \mathbf{B}_{3} & =&\frac12 \, \mathbf{a}_{2}+ z_{2} \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{y}}+ z_{2} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \mbox{S I} \\ \mathbf{B}_{4} & =&\frac12 \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}- z_{2} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \mbox{S I} \\ \mathbf{B}_{5} & =&x_{3} \, \mathbf{a}_{1}+ \left(\frac12 + x_{3}\right) \, \mathbf{a}_{2}+ z_{3} \, \mathbf{a}_{3}& =&x_{3} \, a \, \mathbf{\hat{x}}+ \left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{y}}+ z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{S II} \\ \mathbf{B}_{6} & =&- x_{3} \, \mathbf{a}_{1}+ \left(\frac12 - x_{3}\right) \, \mathbf{a}_{2}+ z_{3} \, \mathbf{a}_{3}& =&- x_{3} \, a \, \mathbf{\hat{x}}+ \left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{y}}+ z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{S II} \\ \mathbf{B}_{7} & =&\left(\frac12 + x_{3}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}& =&\left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{x}}- x_{3} \, a \, \mathbf{\hat{y}}- z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{S II} \\ \mathbf{B}_{8} & =&\left(\frac12 - x_{3}\right) \, \mathbf{a}_{1}+ x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}& =&\left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{x}}+ x_{3} \, a \, \mathbf{\hat{y}}- z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{S II} \\ \end{array} \]

References

  • S. Yamaoka, J. T. Lemley, J. M. Jenks, and H. Steinfink, Structural chemistry of the polysulfides dibarium trisulfide and monobarium trisulfide, Inorg. Chem. 14, 129–131 (1975), doi:10.1021/ic50143a027.

Found in

  • P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn., pp. 1071-1072.

Geometry files


Prototype Generator

aflow --proto=AB3_tP8_113_a_ce --params=

Species:

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