Materials Data on Sr2BN2F by Materials Project

Abstract

Sr2BN2F 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 three N3- and three equivalent F1- atoms to form distorted SrN3F3 octahedra that share corners with five equivalent SrN5F octahedra and edges with seven SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–77°. There are one shorter (2.54 Å) and two longer (2.77 Å) Sr–N bond lengths. There are two shorter (2.51 Å) and one longer (2.55 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing SrN5F octahedra. The corner-sharing octahedra tilt angles range from 1–77°. There are a spread of Sr–N bond distances ranging from 2.60–2.80 Å. The Sr–F bond length is 2.55 Å. 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 in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second N3- site, N3- is bonded to three Sr2+ and one B3+ atom to form distorted NSr3B trigonal pyramids that share corners with five equivalent FSr4 tetrahedra and corners with two equivalent NSr3B trigonal pyramids. F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with two equivalent FSr4 tetrahedra, corners with five equivalent NSr3B trigonal pyramids, and edges with two equivalent FSr4 tetrahedra.