Materials Data on Ca11InSb9 by Materials Project

Abstract

Ca11InSb9 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 six Sb+2.78- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with three CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two CaSb6 octahedra, and faces with five CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.35 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with eight CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, faces with five CaSb6 octahedra, and faces with three CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.78 Å. In the third 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 eight CaSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one CaSb6 octahedra, and faces with three CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.44 Å. In the fourth 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 3.07–3.48 Å. In the fifth 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 six CaSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent CaSb7 pentagonal bipyramids, faces with five CaSb6 octahedra, faces with two equivalent CaSb7 pentagonal bipyramids, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.75 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with four CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ca–Sb bond distances ranging from 3.07–3.60 Å. In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, edges with four CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. All In–Sb bond lengths are 2.93 Å. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one In3+ atom. In the second Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the fourth 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 2.89 Å. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one In3+ atom.