Title: Materials Data on Rb6U3Sb2(PS4)8 by Materials Project

Abstract

Rb6U3Sb2(PS4)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 3.50–3.91 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 3.50–3.92 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 3.50–3.92 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.90 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.90 Å) U–S bond lengths. Sb is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.00 Å. There are four inequivalent P5+ sites. In the first P5+ site,more » P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.09 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 2.02–2.09 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 2.02–2.09 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two U6+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two U6+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Sb, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Sb, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sb, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1195451
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; crystal structure; P-Rb-S-Sb-U; Rb6U3Sb2(PS4)8
OSTI Identifier:
1711294
DOI:
https://doi.org/10.17188/1711294

Citation Formats

Materials Data on Rb6U3Sb2(PS4)8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711294.
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Materials Data on Rb6U3Sb2(PS4)8 by Materials Project. United States. doi:https://doi.org/10.17188/1711294
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2019. "Materials Data on Rb6U3Sb2(PS4)8 by Materials Project". United States. doi:https://doi.org/10.17188/1711294. https://www.osti.gov/servlets/purl/1711294. Pub date:Fri Jan 11 19:00:00 EST 2019
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@article{osti_1711294,
title = {Materials Data on Rb6U3Sb2(PS4)8 by Materials Project},
abstractNote = {Rb6U3Sb2(PS4)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 3.50–3.91 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 3.50–3.92 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 3.50–3.92 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.90 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.90 Å) U–S bond lengths. Sb is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.00 Å. There are four 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 1.98–2.09 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 2.02–2.09 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 2.02–2.09 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two U6+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two U6+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Sb, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Sb, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sb, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Rb1+, one Sb, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one P5+ atom.},
doi = {10.17188/1711294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1711294
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