DOI: 10.17188/1271598
title: Materials Data on CaTeO3 by Materials Project

description: CaTeO3 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.87 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.69 Å. In the fifth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted corner-sharing CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.70 Å. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. In the third 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 1.90–1.92 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the second 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 third 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 fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of edge and corner-sharing OCa3Te tetrahedra. In the seventh 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 eighth 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 ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Te4+ atom.