Materials Data on Sr3(GeP2)2 by Materials Project

Abstract

Sr3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 4–12°. There are a spread of Sr–P bond distances ranging from 3.06–3.28 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 3–12°. There are a spread of Sr–P bond distances ranging from 3.06–3.20 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 3–9°. There are a spread of Sr–P bond distances ranging from 3.07–3.30 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.33–2.43 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Ge–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Sr2+ and two equivalent Ge3+ atoms to form PSr4Ge2 octahedra that share corners with eight PSr5Ge octahedra and edges with eight PSr4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 3–95°. In the second P3- site, P3- is bonded to five Sr2+ and one Ge3+ atom to form a mixture of edge and corner-sharing PSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–95°. In the third P3- site, P3- is bonded to five Sr2+ and one Ge3+ atom to form a mixture of edge and corner-sharing PSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–87°. In the fourth P3- site, P3- is bonded to four Sr2+ and two Ge3+ atoms to form a mixture of edge and corner-sharing PSr4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–95°.