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Title: Materials Data on UBi4(AsO8)2 by Materials Project

Abstract

UBi4(AsO8)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.59 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.81 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi4+ andmore » one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Publication Date:
Other Number(s):
mp-1196655
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UBi4(AsO8)2; As-Bi-O-U
OSTI Identifier:
1656099
DOI:
https://doi.org/10.17188/1656099

Citation Formats

The Materials Project. Materials Data on UBi4(AsO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656099.
The Materials Project. Materials Data on UBi4(AsO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1656099
The Materials Project. 2020. "Materials Data on UBi4(AsO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1656099. https://www.osti.gov/servlets/purl/1656099. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1656099,
title = {Materials Data on UBi4(AsO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {UBi4(AsO8)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.59 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.81 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1656099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}