Materials Data on Rb5Th(PS4)3 by Materials Project
Rb5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.78 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.91 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.78 Å. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.89–3.31 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1276440
- Report Number(s):
- mp-572864
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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