Materials Data on Ca2BHN2 by Materials Project
Ca2BN2H 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 three N3- and three equivalent H1- atoms to form CaH3N3 octahedra that share corners with five equivalent CaHN5 octahedra and edges with seven CaH3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–72°. There are one shorter (2.34 Å) and two longer (2.58 Å) Ca–N bond lengths. There are two shorter (2.36 Å) and one longer (2.37 Å) Ca–H bond lengths. In the second Ca2+ site, Ca2+ is bonded to five N3- and one H1- atom to form a mixture of corner and edge-sharing CaHN5 octahedra. The corner-sharing octahedra tilt angles range from 1–72°. There are a spread of Ca–N bond distances ranging from 2.39–2.64 Å. The Ca–H bond length is 2.50 Å. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.33 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 trigonal pyramids that share corners with five equivalent HCa4 tetrahedra and corners with two equivalent NCa3B trigonal pyramids. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Ca2+ and one B3+ atom. H1- is bonded to four Ca2+ atoms to form HCa4 tetrahedra that share corners with two equivalent HCa4 tetrahedra, corners with five equivalent NCa3B trigonal pyramids, and edges with two equivalent HCa4 tetrahedra.