Materials Data on CaSb2O5 by Materials Project

Abstract

CaSb2O5 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 2.53–2.83 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 2.53–2.82 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.66 Å. In the second Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.67 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.66 Å. In the fourth Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Sb4+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Sb4+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Sb4+ atom.