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DOE OSTI2020

Materials Data on Ba5(InSb3)2 by Materials Project

Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with nine BaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.58–3.84 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with five BaSb6 octahedra, corners with seven equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one BaSb6 octahedra, and a faceface with one BaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ba–Sb bond distances ranging from 3.54–3.58 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with six equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, faces with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are four shorter (3.57 Å) and two longer (3.61 Å) Ba–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, and edges with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of In–Sb bond distances ranging from 2.91–3.16 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Ba2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbBa6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(InSb2)2 by Materials Project

Ba(InSb2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ba–Sb bond distances ranging from 3.61–3.85 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.83–2.90 Å. In the second In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.96 Å) In–Sb bond lengths. There are four inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Ba2+ and three In2+ atoms to form distorted edge-sharing SbBa3In3 octahedra. In the second Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one In2+, and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 2.99 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In2+, and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.41 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a distorted see-saw-like geometry to one Ba2+, three In2+, and two equivalent Sb+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(In2Sb3)2 by Materials Project

Ba5(In2Sb3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.69 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 3.63–3.90 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.57–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted edge and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (3.69 Å) and two longer (3.71 Å) Ba–Sb bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are four shorter (3.70 Å) and two longer (3.72 Å) Ba–Sb bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.88–3.13 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.87–3.01 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ba2+ and two In2+ atoms to form distorted SbBa5In2 pentagonal bipyramids that share a cornercorner with one SbBa5In2 pentagonal bipyramid, edges with two equivalent SbBa4In2 octahedra, and edges with three equivalent SbBa5In2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two In2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent In2+ atoms. In the fourth Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent In2+ atoms to form SbBa4In2 octahedra that share a cornercorner with one SbBa4In2 octahedra and edges with four equivalent SbBa5In2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 96°.

36 MATERIALS SCIENCE↗