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Title: Materials Data on U8Bi2O19 by Materials Project

Abstract

U8Bi2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.41 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.35 Å) and seven longer (2.36 Å) U–O bond lengths. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) U–Omore » bond lengths. In the seventh U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the eighth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.40 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Bi–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OU2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OU2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with twelve OU2Bi2 tetrahedra and edges with six OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-677724
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; U8Bi2O19; Bi-O-U
OSTI Identifier:
1283395
DOI:
https://doi.org/10.17188/1283395

Citation Formats

The Materials Project. Materials Data on U8Bi2O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283395.
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The Materials Project. Materials Data on U8Bi2O19 by Materials Project. United States. doi:https://doi.org/10.17188/1283395
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The Materials Project. 2020. "Materials Data on U8Bi2O19 by Materials Project". United States. doi:https://doi.org/10.17188/1283395. https://www.osti.gov/servlets/purl/1283395. Pub date:Mon Aug 03 00:00:00 EDT 2020
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@article{osti_1283395,
title = {Materials Data on U8Bi2O19 by Materials Project},
author = {The Materials Project},
abstractNote = {U8Bi2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.41 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.35 Å) and seven longer (2.36 Å) U–O bond lengths. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) U–O bond lengths. In the seventh U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the eighth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.40 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Bi–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OU2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OU2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with twelve OU2Bi2 tetrahedra and edges with six OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.},
doi = {10.17188/1283395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}
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DOI: https://doi.org/10.17188/1283395
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