Materials Data on Ca5(RuN3)2 by Materials Project

Abstract

Ca5(RuN3)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 RuN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent RuN4 tetrahedra, and edges with four equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.48–3.02 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share a cornercorner with one CaN6 pentagonal pyramid, corners with two equivalent RuN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 pentagonal pyramids, edges with two equivalent RuN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.35–2.65 Å. Ru4+ is bonded to four N3- atoms to form distorted RuN4 tetrahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one CaN6 pentagonal pyramid, an edgeedge with one RuN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ru–N bond distances ranging from 1.85–2.47 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ru4+ atoms. In the second N3- site, N3- is bonded to five Ca2+ and one Ru4+ atom to form a mixture of distorted corner, edge, and face-sharing NCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 15–71°. In the third N3- site, N3- is bonded to five Ca2+ and one Ru4+ atom to form a mixture of distorted corner and edge-sharing NCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 15–71°.