Materials Data on Cs3Te13Mo12 by Materials Project

Abstract

Cs3Mo12Te13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.07 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.14 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to four Mo and five Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.74–2.96 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.70–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.82 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.67 Å) and two longer (2.76 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms. In the third Te site, Te is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms.