Materials Data on Ca3Co2(TeO6)2 by Materials Project

Abstract

Ca3Co2(TeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.31–2.76 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 2.33–2.61 Å. In the third 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 2.33–2.78 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Co–O bond distances ranging from 1.91–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Co–O bond distances ranging from 1.85–2.23 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Co4+, and one Te5+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Co4+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OCa2CoTe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Co4+, and one Te5+ atom. In the ninth O2- site, O2- is bonded in a T-shaped geometry to one Ca2+, one Co4+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co4+, and one Te5+ atom.