Materials Data on Sr3Ca(NCl)2 by Materials Project

Abstract

Sr3Ca(NCl)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form SrN3Cl3 octahedra that share corners with six SrN3Cl3 octahedra, edges with four equivalent CaN3Cl3 octahedra, and edges with eight SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.62 Å) and one longer (2.65 Å) Sr–N bond lengths. There are one shorter (3.06 Å) and two longer (3.09 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form distorted SrN3Cl3 octahedra that share corners with three equivalent SrN3Cl3 octahedra, corners with three equivalent CaN3Cl3 octahedra, edges with three equivalent CaN3Cl3 octahedra, and edges with nine SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.62 Å) and one longer (2.64 Å) Sr–N bond lengths. There are two shorter (3.12 Å) and one longer (3.13 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded to three N3- and three Cl1- atoms to form SrN3Cl3 octahedra that share corners with three equivalent SrN3Cl3 octahedra, corners with three equivalent CaN3Cl3 octahedra, edges with three equivalent CaN3Cl3 octahedra, and edges with nine SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.59 Å) and two longer (2.60 Å) Sr–N bond lengths. There are one shorter (3.15 Å) and two longer (3.17 Å) Sr–Cl bond lengths. Ca2+ is bonded to three N3- and three Cl1- atoms to form distorted CaN3Cl3 octahedra that share corners with six SrN3Cl3 octahedra, edges with two equivalent CaN3Cl3 octahedra, and edges with ten SrN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.48 Å) and two longer (2.51 Å) Ca–N bond lengths. There are two shorter (3.11 Å) and one longer (3.15 Å) Ca–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form NSr4Ca2 octahedra that share corners with six ClSr5Ca octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second N3- site, N3- is bonded to five Sr2+ and one Ca2+ atom to form NSr5Ca octahedra that share corners with six ClSr5Ca octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with six NSr4Ca2 octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 11–17°. In the second Cl1- site, Cl1- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form distorted ClSr4Ca2 octahedra that share corners with six NSr4Ca2 octahedra, edges with six NSr4Ca2 octahedra, and edges with six ClSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 12–17°.