Materials Data on LiSm(WO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1723222· OSTI ID:1723222

LiSm(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.37 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two W6+ 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: 1723222
• Report Number(s): mp-1211004
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-Sm-W
LiSm(WO4)2
crystal structure