Materials Data on CdTeO3 by Materials Project

Abstract

CdTeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.81 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form distorted corner-sharing OCd3Te tetrahedra.