Materials Data on CaRe3(Se2O3)2 by Materials Project

Abstract

CaRe3(Se2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.63 Å. The Re–O bond length is 1.78 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re6+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.35 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.32 Å.