Materials Data on CaSn2O5 by Materials Project

Abstract

CaSn2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.92–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.92–2.19 Å. In the third Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.92–2.19 Å. In the fourth Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.92–2.19 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom.