Materials Data on Ca3BCNCl2 by Materials Project

Abstract

Ca3BCNCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to one C4-, two equivalent N3-, and three equivalent Cl1- atoms to form CaCN2Cl3 octahedra that share corners with four CaC2NCl3 octahedra and edges with eight CaCN2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 4–90°. The Ca–C bond length is 2.54 Å. Both Ca–N bond lengths are 2.40 Å. There are one shorter (2.91 Å) and two longer (2.94 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded to two equivalent C4-, one N3-, and three Cl1- atoms to form distorted CaC2NCl3 octahedra that share corners with nine CaCN2Cl3 octahedra, edges with five CaCN2Cl3 octahedra, and a faceface with one CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 2–90°. Both Ca–C bond lengths are 2.58 Å. The Ca–N bond length is 2.39 Å. There are two shorter (2.88 Å) and one longer (3.02 Å) Ca–Cl bond lengths. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form distorted CaC2Cl4 octahedra that share corners with seven CaCN2Cl3 octahedra, edges with seven CaCN2Cl3 octahedra, and a faceface with one CaC2NCl3 octahedra. The corner-sharing octahedra tilt angles range from 2–79°. Both Ca–C bond lengths are 2.58 Å. There are a spread of Ca–Cl bond distances ranging from 2.83–2.97 Å. B3+ is bonded in a linear geometry to one C4- and one N3- atom. The B–C bond length is 1.44 Å. The B–N bond length is 1.36 Å. C4- is bonded to five Ca2+ and one B3+ atom to form distorted CCa5B octahedra that share a cornercorner with one NCa3B tetrahedra, corners with nine ClCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, edges with two equivalent NCa3B tetrahedra, and edges with four ClCa5 trigonal bipyramids. N3- is bonded to three Ca2+ and one B3+ atom to form distorted NCa3B tetrahedra that share a cornercorner with one CCa5B octahedra, corners with two equivalent NCa3B tetrahedra, corners with seven ClCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, and an edgeedge with one ClCa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ca2+ atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent CCa5B octahedra, corners with two equivalent NCa3B tetrahedra, a cornercorner with one ClCa5 trigonal bipyramid, edges with two equivalent CCa5B octahedra, and edges with six ClCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–60°. In the second Cl1- site, Cl1- is bonded to five Ca2+ atoms to form ClCa5 trigonal bipyramids that share corners with three equivalent CCa5B octahedra, corners with five equivalent NCa3B tetrahedra, corners with three ClCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, an edgeedge with one NCa3B tetrahedra, and edges with four ClCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–75°.