Materials Data on KSm(MoO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1757596· OSTI ID:1757596

KSm(MoO4)2 is Zircon-derived structured and crystallizes in the monoclinic C2 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 2.67–2.69 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Sm–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one Mo6+ 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: 1757596
• Report Number(s): mp-1223359
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mo-O-Sm
KSm(MoO4)2
crystal structure