Materials Data on KEuSiS4 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1272332· OSTI ID:1272332

KEuSiS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.65 Å. Eu3+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent EuS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Eu–S bond distances ranging from 2.83–3.00 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one EuS7 pentagonal bipyramid and edges with three equivalent EuS7 pentagonal bipyramids. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Eu3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Eu3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and one Si4+ atom.

• 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: 1272332
• Report Number(s): mp-562302
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Eu-K-S-Si
KEuSiS4
crystal structure