Materials Data on Sr2BIN2 by Materials Project

Abstract

Sr2BN2I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three N3- and three equivalent I1- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Sr–N bond lengths. There are two shorter (3.57 Å) and one longer (3.70 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three N3- and three I1- atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Sr–N bond lengths. There are two shorter (3.55 Å) and one longer (3.68 Å) Sr–I bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three N3- and three equivalent I1- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Sr–N bond lengths. There are two shorter (3.59 Å) and one longer (3.66 Å) Sr–I bond lengths. In the fourth Sr2+ site, Sr2+ is bonded to three equivalent N3- and three I1- atoms to form distorted edge-sharing SrI3N3 octahedra. All Sr–N bond lengths are 2.51 Å. There are one shorter (3.52 Å) and two longer (3.54 Å) Sr–I bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, 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. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. There are four 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 three ISr6 octahedra, corners with seven NSr3B tetrahedra, and edges with three ISr6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. In the second N3- site, N3- is bonded to three Sr2+ and one B3+ atom to form distorted NSr3B tetrahedra that share corners with three ISr6 octahedra, corners with seven NSr3B tetrahedra, and edges with three equivalent ISr6 octahedra. The corner-sharing octahedra tilt angles range from 12–28°. In the third N3- site, N3- is bonded to three Sr2+ and one B3+ atom to form NSr3B tetrahedra that share corners with seven ISr6 octahedra, corners with seven NSr3B tetrahedra, and an edgeedge with one ISr6 octahedra. The corner-sharing octahedra tilt angles range from 2–84°. In the fourth N3- site, N3- is bonded to three equivalent Sr2+ and one B3+ atom to form distorted NSr3B tetrahedra that share corners with seven ISr6 octahedra, corners with three NSr3B tetrahedra, an edgeedge with one ISr6 octahedra, and edges with two equivalent NSr3B tetrahedra. The corner-sharing octahedra tilt angles range from 5–87°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Sr2+ atoms to form distorted ISr6 octahedra that share corners with ten NSr3B tetrahedra, edges with six ISr6 octahedra, and edges with four NSr3B tetrahedra. In the second I1- site, I1- is bonded to six Sr2+ atoms to form distorted ISr6 octahedra that share corners with ten NSr3B tetrahedra, edges with six ISr6 octahedra, and edges with four NSr3B tetrahedra.