Materials Data on Ba3Ga4Sb5 by Materials Project

Abstract

Ba3Ga4Sb5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb3- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with two equivalent BaSb6 pentagonal pyramids, a cornercorner with one GaSb4 tetrahedra, an edgeedge with one BaSb6 pentagonal pyramid, edges with two equivalent GaSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.58–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.79 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.50–3.98 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb7 pentagonal bipyramids, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, an edgeedge with one BaSb7 pentagonal bipyramid, edges with two equivalent BaSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.71 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.69 Å. There are eight inequivalent Ga+2.25+ sites. In the first Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the second Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.72 Å) and two longer (2.76 Å) Ga–Sb bond lengths. In the third Ga+2.25+ site, Ga+2.25+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one BaSb6 pentagonal pyramid. There are a spread of Ga–Sb bond distances ranging from 2.74–2.80 Å. In the fourth Ga+2.25+ site, Ga+2.25+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share a cornercorner with one BaSb7 pentagonal bipyramid, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, and an edgeedge with one BaSb6 pentagonal pyramid. There are one shorter (2.74 Å) and three longer (2.76 Å) Ga–Sb bond lengths. In the fifth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.74 Å) and one longer (2.77 Å) Ga–Sb bond lengths. In the sixth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the seventh Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.76 Å) and one longer (2.89 Å) Ga–Sb bond lengths. In the eighth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.82 Å) and one longer (2.83 Å) Ga–Sb bond lengths. There are ten inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the second Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent Ga+2.25+ atoms to form distorted edge-sharing SbBa4Ga2 octahedra. In the third Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form SbBa3Ga3 octahedra that share corners with four SbBa5Ga octahedra and edges with five SbBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 19–72°. In the fourth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form a mixture of edge and corner-sharing SbBa3Ga3 octahedra. The corner-sharing octahedral tilt angles are 75°. In the fifth Sb3- site, Sb3- is bonded in a 3-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the sixth Sb3- site, Sb3- is bonded to five Ba2+ and one Ga+2.25+ atom to form a mixture of distorted edge and corner-sharing SbBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 19–29°. In the seventh Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two Ga+2.25+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the ninth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form a mixture of edge and corner-sharing SbBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 22–75°. In the tenth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form SbBa3Ga3 octahedra that share corners with four SbBa3Ga3 octahedra and edges with five SbBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 29–72°.