DOI: 10.17188/1713752
title: Materials Data on CsBa3Ga5(Se5Cl)2 by Materials Project

description: CsBa3Ga5(Se5Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.14 Å. There are one shorter (3.39 Å) and one longer (3.49 Å) Cs–Cl bond lengths. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.98 Å. There are one shorter (3.13 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.83 Å. There are one shorter (3.14 Å) and one longer (3.15 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.90 Å. There are one shorter (3.12 Å) and one longer (3.18 Å) Ba–Cl bond lengths. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.45 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ba2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, one Ba2+, and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Ba2+, and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, three Ba2+, and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to one Cs1+ and three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Ba2+ atoms.