Materials Data on Ca5(OsN3)2 by Materials Project

Ca5(OsN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent CaN6 octahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with four equivalent CaN6 octahedra, and edges with four equivalent CaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–29°. There are a spread of Ca–N bond distances ranging from 2.39–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with six equivalent CaN5 trigonal bipyramids, edges with three equivalent CaN6 octahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.53–2.84 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with six equivalent CaN6 octahedra, a cornercorner with one CaN6 pentagonal pyramid, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN6 pentagonal pyramids, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–79°. There are a spread of Ca–N bond distances ranging from 2.35–2.68 Å. Os4+ is bonded in a distorted trigonal planar geometry to four N3- atoms. There are a spread of Os–N bond distances ranging from 1.87–2.71 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Os4+ atoms. In the second N3- site, N3- is bonded to five Ca2+ and one Os4+ atom to form a mixture of distorted corner, edge, and face-sharing NCa5Os octahedra. The corner-sharing octahedra tilt angles range from 12–73°. In the third N3- site, N3- is bonded to five Ca2+ and one Os4+ atom to form a mixture of distorted corner and edge-sharing NCa5Os octahedra. The corner-sharing octahedra tilt angles range from 12–73°.