Materials Data on Sr3(SnP2)2 by Materials Project

Abstract

Sr3Sn2P4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Sr–P bond distances ranging from 3.02–3.16 Å. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sr–P bond distances ranging from 3.10–3.24 Å. In the third Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–P bond distances ranging from 3.06–3.30 Å. In the fourth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Sr–P bond distances ranging from 3.10–3.33 Å. In the fifth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of distorted edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (3.19 Å) and four longer (3.27 Å) Sr–P bond lengths. In the sixth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sr–P bond distances ranging from 3.14–3.16 Å. In the seventh Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are four shorter (3.13 Å) and two longer (3.19 Å) Sr–P bond lengths. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.60 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.50–2.60 Å. In the third Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.49–2.59 Å. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded to four Sr2+ and two Sn3+ atoms to form PSr4Sn2 octahedra that share corners with six PSr5Sn octahedra and edges with nine PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–80°. In the second P3- site, P3- is bonded to four Sr2+ and two equivalent Sn3+ atoms to form a mixture of distorted edge and corner-sharing PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. In the third P3- site, P3- is bonded to four Sr2+ and two equivalent Sn3+ atoms to form a mixture of edge and corner-sharing PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–77°. In the fourth P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 7–84°. In the fifth P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form PSr5Sn octahedra that share corners with seven PSr5Sn octahedra and edges with ten PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 4–80°. In the sixth P3- site, P3- is bonded to four Sr2+ and two Sn3+ atoms to form distorted PSr4Sn2 octahedra that share corners with six PSr5Sn octahedra and edges with nine PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. In the seventh P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–84°.