Materials Data on KCeAgTe4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1728373· OSTI ID:1728373

KCeAgTe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.82 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.82 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ce–Te bond distances ranging from 3.25–3.29 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ce–Te bond distances ranging from 3.26–3.29 Å. Ag3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AgTe4 tetrahedra. There are three shorter (2.86 Å) and one longer (2.87 Å) Ag–Te bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ce4+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.16 Å. In the fourth Te2- site, Te2- is bonded to five Ce4+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.16 Å. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag3+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te2- atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te2- 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: 1728373
• Report Number(s): mp-1212465
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Ce-K-Te
KCeAgTe4
crystal structure