Materials Data on KIn(TeMo)6 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1676137· OSTI ID:1676137

KIn(MoTe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of K–Te bond distances ranging from 3.62–3.84 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.68 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.68 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. All Mo–Mo bond lengths are 2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. Both Mo–Mo bond lengths are 2.67 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. The Mo–Mo bond length is 2.68 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.90 Å. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. In is bonded in a 1-coordinate geometry to one Te atom. The In–Te bond length is 3.47 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two equivalent K and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to two equivalent K, four Mo, and one In atom. In the sixth Te site, Te is bonded in a 6-coordinate geometry to two equivalent K and four Mo atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1676137
• Report Number(s): mp-1224727
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-K-Mo-Te
KIn(TeMo)6
crystal structure