Materials Data on Ba(SbSe2)2 by Materials Project
Ba(SbSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.75 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.12 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.60–3.35 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.61–3.33 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.40 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to three Sb3+ atoms. In the third Se2- site, Se2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Sb square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Sb trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms.