DOI: 10.17188/1318740
title: Materials Data on Ca5Sc2(CoO6)2 by Materials Project

description: Ca5Sc2(CoO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one ScO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Sc3+, and one Co4+ atom to form distorted OCa3ScCo trigonal bipyramids that share corners with three equivalent OCa4ScCo octahedra, corners with seven OCa3ScCo square pyramids, a cornercorner with one OCa3ScCo trigonal bipyramid, an edgeedge with one OCa4ScCo octahedra, edges with three OCa3ScCo square pyramids, an edgeedge with one OCa3ScCo trigonal bipyramid, and a faceface with one OCa3ScCo square pyramid. The corner-sharing octahedra tilt angles range from 5–67°. In the second O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co4+ atom to form distorted OCa4ScCo octahedra that share a cornercorner with one OCa4ScCo octahedra, corners with ten OCa3ScCo square pyramids, corners with three equivalent OCa3ScCo trigonal bipyramids, an edgeedge with one OCa3ScCo square pyramid, an edgeedge with one OCa3ScCo trigonal bipyramid, a faceface with one OCa4ScCo octahedra, and faces with three OCa3ScCo square pyramids. The corner-sharing octahedral tilt angles are 54°. In the third O2- site, O2- is bonded to three Ca2+, one Sc3+, and one Co4+ atom to form distorted OCa3ScCo square pyramids that share corners with five equivalent OCa4ScCo octahedra, corners with six OCa3ScCo square pyramids, a cornercorner with one OCa3ScCo trigonal bipyramid, edges with two OCa3ScCo square pyramids, a faceface with one OCa4ScCo octahedra, a faceface with one OCa3ScCo square pyramid, and a faceface with one OCa3ScCo trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–50°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Sc3+, and one Co4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Sc3+, and one Co4+ atom to form distorted OCa3ScCo square pyramids that share corners with two equivalent OCa4ScCo octahedra, corners with six OCa3ScCo square pyramids, corners with two equivalent OCa3ScCo trigonal bipyramids, an edgeedge with one OCa4ScCo octahedra, edges with two OCa3ScCo square pyramids, edges with two equivalent OCa3ScCo trigonal bipyramids, a faceface with one OCa4ScCo octahedra, and a faceface with one OCa3ScCo square pyramid. The corner-sharing octahedra tilt angles range from 13–50°. In the sixth O2- site, O2- is bonded to three Ca2+, one Sc3+, and one Co4+ atom to form distorted OCa3ScCo square pyramids that share corners with three equivalent OCa4ScCo octahedra, corners with five OCa3ScCo square pyramids, corners with four equivalent OCa3ScCo trigonal bipyramids, edges with three OCa3ScCo square pyramids, an edgeedge with one OCa3ScCo trigonal bipyramid, and a faceface with one OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 41–55°.