Materials Data on BaGa2SiSe6 by Materials Project

BaGa2SiSe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.53–3.86 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four GaSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.31 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms.