Materials Data on KSnAuS3 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759451· OSTI ID:1759451

KAuSnS3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.65 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.22 Å) and four longer (3.66 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.54 Å) and four longer (3.67 Å) K–S bond lengths. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.71 Å) K–S bond lengths. Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Au1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ 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: 1759451
• Report Number(s): mp-1223460
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-K-S-Sn
KSnAuS3
crystal structure