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DOE OSTI2020

Materials Data on Ba3GaSb3 by Materials Project

Ba3GaSb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.68 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.72 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ba–Sb bond distances ranging from 3.56–3.81 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.80 Å. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with twelve BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, and faces with four BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ga–Sb bond distances ranging from 2.76–2.80 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Ba2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SbBa6Ga pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Ba2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SbBa6Ga pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Ga4Sb9 by Materials Project

Ba7Ga4Sb9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six Sb+2.89- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.85 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.89- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with five equivalent BaSb7 pentagonal bipyramids, corners with five GaSb4 tetrahedra, edges with three equivalent BaSb7 pentagonal bipyramids, edges with four equivalent BaSb6 pentagonal pyramids, edges with two equivalent GaSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.84 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.89- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb6 pentagonal pyramids, corners with seven GaSb4 tetrahedra, edges with eight equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 pentagonal pyramids, and a faceface with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.89- atoms to form GaSb4 tetrahedra that share corners with four equivalent BaSb7 pentagonal bipyramids, corners with four equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with four equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.71–2.80 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.89- atoms to form GaSb4 tetrahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with three equivalent BaSb6 pentagonal pyramids, corners with three GaSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one BaSb6 pentagonal pyramid. There are a spread of Ga–Sb bond distances ranging from 2.65–2.78 Å. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Ga3+, and one Sb+2.89- atom. The Sb–Sb bond length is 3.31 Å. In the second Sb+2.89- site, Sb+2.89- is bonded in a 3-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the third Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth Sb+2.89- site, Sb+2.89- is bonded to five Ba2+ and two Ga3+ atoms to form a mixture of distorted corner, edge, and face-sharing SbBa5Ga2 pentagonal bipyramids. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Ga3+, and one Sb+2.89- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GaSb)2 by Materials Project

BaGa2Sb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.58–3.83 Å. In the second 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 3.57–3.69 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. There are two shorter (2.75 Å) and one longer (2.85 Å) Ga–Sb bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.82 Å) Ga–Sb bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.74 Å) and two longer (2.77 Å) Ga–Sb bond lengths. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga2+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ga2+ atoms. In the third Sb3- site, Sb3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form distorted edge-sharing SbBa3Ga3 octahedra. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Ba2+ and three equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ga4Sb5 by Materials Project

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°.

36 MATERIALS SCIENCE↗