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Materials Data on InSb3 by Materials Project

InSb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In3+ is bonded in a body-centered cubic geometry to eight equivalent Sb1- atoms. All In–Sb bond lengths are 3.29 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a body-centered cubic geometry to four equivalent In3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.29 Å. In the second Sb1- site, Sb1- is bonded in a body-centered cubic geometry to eight equivalent Sb1- atoms.

36 MATERIALS SCIENCE↗

Materials Data on Yb5(InSb3)2 by Materials Project

Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Yb–Sb bond distances ranging from 3.25–3.58 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.26 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–47°. There are two shorter (3.19 Å) and four longer (3.20 Å) Yb–Sb bond lengths. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of In–Sb bond distances ranging from 2.86–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one In3+, and one Sb3- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent In3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbYb6In pentagonal bipyramids.

36 MATERIALS SCIENCE↗

Materials Data on Sr5(InSb3)2 by Materials Project

Sr5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with seven equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are one shorter (3.39 Å) and five longer (3.42 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.67- atoms to form SrSb7 pentagonal bipyramids that share corners with nine SrSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two SrSb6 octahedra, and faces with three equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Sr–Sb bond distances ranging from 3.45–3.66 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with six equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are two shorter (3.36 Å) and four longer (3.39 Å) Sr–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent SrSb6 octahedra, and edges with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of In–Sb bond distances ranging from 2.88–3.07 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Sr2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Sr2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å.

36 MATERIALS SCIENCE↗

Materials Data on Ca5(InSb3)2 by Materials Project

Ca5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Ca–Sb bond distances ranging from 3.29–3.69 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ca–Sb bond distances ranging from 3.25–3.30 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–49°. There are two shorter (3.15 Å) and four longer (3.24 Å) Ca–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of In–Sb bond distances ranging from 2.86–2.98 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to six Ca2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6In pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗