Materials Data on Sr2BN2Cl by Materials Project

Abstract

Sr2BN2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and two equivalent Cl1- atoms to form SrN4Cl2 octahedra that share corners with five equivalent SrN3Cl3 octahedra and edges with seven SrN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 4–73°. There are a spread of Sr–N bond distances ranging from 2.58–2.74 Å. Both Sr–Cl bond lengths are 3.07 Å. In the second Sr2+ site, Sr2+ is bonded to three N3- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 4–73°. There are two shorter (2.53 Å) and one longer (2.74 Å) Sr–N bond lengths. There are one shorter (3.02 Å) and two longer (3.15 Å) Sr–Cl bond lengths. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and one B3+ atom to form distorted NSr3B tetrahedra that share corners with two equivalent NSr3B tetrahedra, corners with two equivalent NSr4B trigonal bipyramids, corners with six equivalent ClSr5 trigonal bipyramids, an edgeedge with one ClSr5 trigonal bipyramid, and edges with two equivalent NSr4B trigonal bipyramids. In the second N3- site, N3- is bonded to four Sr2+ and one B3+ atom to form distorted NSr4B trigonal bipyramids that share corners with two equivalent NSr3B tetrahedra, corners with two equivalent NSr4B trigonal bipyramids, corners with seven equivalent ClSr5 trigonal bipyramids, edges with two equivalent NSr3B tetrahedra, an edgeedge with one ClSr5 trigonal bipyramid, and edges with two equivalent NSr4B trigonal bipyramids. Cl1- is bonded to five Sr2+ atoms to form distorted ClSr5 trigonal bipyramids that share corners with six equivalent NSr3B tetrahedra, corners with seven equivalent NSr4B trigonal bipyramids, an edgeedge with one NSr3B tetrahedra, an edgeedge with one NSr4B trigonal bipyramid, and edges with four equivalent ClSr5 trigonal bipyramids.