Materials Data on Sr3GaSb3 by Materials Project

Abstract

Sr3GaSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.32–3.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.26–3.64 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.64 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with four GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.67 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with five GaSb4 tetrahedra, edges with eight SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sr–Sb bond distances ranging from 3.33–3.60 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with five GaSb4 tetrahedra, edges with seven SrSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.64 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with nine SrSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–Sb bond distances ranging from 2.71–2.82 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with nine SrSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ga–Sb bond distances ranging from 2.69–2.84 Å. There are six inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two Ga3+ atoms. In the second Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SbSr6Ga pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6Ga pentagonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6Ga pentagonal bipyramids. In the fifth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the sixth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two Ga3+ atoms.