Materials Data on Ca2BN2Cl by Materials Project

Abstract

Ca2BN2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- and two equivalent Cl1- atoms to form CaN4Cl2 octahedra that share corners with five equivalent CaN3Cl3 octahedra and edges with seven CaN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of Ca–N bond distances ranging from 2.41–2.56 Å. Both Ca–Cl bond lengths are 2.94 Å. In the second Ca2+ site, Ca2+ is bonded to three N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are two shorter (2.35 Å) and one longer (2.57 Å) Ca–N bond lengths. There are one shorter (2.87 Å) and two longer (2.98 Å) Ca–Cl bond lengths. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and one B3+ atom to form distorted NCa3B tetrahedra that share corners with two equivalent NCa3B tetrahedra, corners with two equivalent NCa4B trigonal bipyramids, corners with six equivalent ClCa5 trigonal bipyramids, an edgeedge with one ClCa5 trigonal bipyramid, and edges with two equivalent NCa4B trigonal bipyramids. In the second N3- site, N3- is bonded to four Ca2+ and one B3+ atom to form distorted NCa4B trigonal bipyramids that share corners with two equivalent NCa3B tetrahedra, corners with two equivalent NCa4B trigonal bipyramids, corners with seven equivalent ClCa5 trigonal bipyramids, edges with two equivalent NCa3B tetrahedra, an edgeedge with one ClCa5 trigonal bipyramid, and edges with two equivalent NCa4B trigonal bipyramids. Cl1- is bonded to five Ca2+ atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent NCa3B tetrahedra, corners with seven equivalent NCa4B trigonal bipyramids, an edgeedge with one NCa3B tetrahedra, an edgeedge with one NCa4B trigonal bipyramid, and edges with four equivalent ClCa5 trigonal bipyramids.