Materials Data on KSm(WO4)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1728334· OSTI ID:1728334

KSm(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.58 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Sm3+, and two W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to one K1+ and three W6+ atoms to form distorted edge-sharing OKW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Sm3+, and one W6+ 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: 1728334
• Report Number(s): mp-1211353
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-O-Sm-W
KSm(WO4)2
crystal structure