DOI: 10.17188/1317799
title: Materials Data on CaSn3P3O13 by Materials Project

description: CaSn3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with two equivalent SnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 2.02–2.21 Å. In the second Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.19–2.34 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent SnO5 trigonal bipyramids, and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO5 trigonal bipyramid and corners with three equivalent SnO4 trigonal pyramids. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SnO5 trigonal bipyramids, and a cornercorner with one SnO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom.