Materials Data on CrTe3 by Materials Project

Abstract

CrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CrTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.72–2.75 Å. In the second Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.73–2.76 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the third Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms.