Materials Data on CaTeO3 by Materials Project

Abstract

CaTeO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two CaTeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.53 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a T-shaped geometry to two Ca2+ and one Te4+ atom.