Materials Data on KAgTeS3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1687637· OSTI ID:1687637

KAgTeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.24–3.66 Å. Ag1+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.70 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.38–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one Te4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ag1+, and one Te4+ atom. In the third S2- site, S2- is bonded to three equivalent K1+, one Ag1+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing SK3AgTe trigonal bipyramids.

• 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: 1687637
• Report Number(s): mp-1211732
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-K-S-Te
KAgTeS3
crystal structure