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DOE OSTI2020

Materials Data on Ca14AlSb11 by Materials Project

Ca14AlSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ca–Sb bond distances ranging from 3.19–3.75 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.82- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.41 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.82- atoms to form CaSb6 octahedra that share corners with four CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.27 Å. Al3+ is bonded to four equivalent Sb+2.82- atoms to form AlSb4 tetrahedra that share corners with twelve CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. All Al–Sb bond lengths are 2.74 Å. There are four inequivalent Sb+2.82- sites. In the first Sb+2.82- site, Sb+2.82- is bonded in a 10-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Al3+ atom. In the third Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.82- site, Sb+2.82- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(AlSb3)2 by Materials Project

Ca5Al2Sb6 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 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 AlSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.23 Å. In the second 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 AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.51 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 AlSb4 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 33–51°. There are two shorter (3.19 Å) and four longer (3.22 Å) Ca–Sb bond lengths. Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Al–Sb bond distances ranging from 2.71–2.83 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted edge, corner, and face-sharing SbCa6Al pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ca2+, one Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11AlSb9 by Materials Project

Ca11AlSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three equivalent CaSb7 pentagonal bipyramids, faces with five CaSb6 octahedra, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.68 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.49 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.59 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.07–3.82 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, a faceface with one CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.39 Å. Al3+ is bonded to four Sb+2.78- atoms to form AlSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, edges with four CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–55°. There are two shorter (2.77 Å) and two longer (2.80 Å) Al–Sb bond lengths. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one Al3+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.88 Å. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Al3+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.

36 MATERIALS SCIENCE↗