Materials Data on K2Th(AsO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1729233· OSTI ID:1729233

K2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.28 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.55 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one As5+ 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: 1729233
• Report Number(s): mp-1195548
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-K-O-Th
K2Th(AsO4)2
crystal structure