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Title: Materials Data on Ba2U(AsO5)2 by Materials Project

Abstract

Ba2U(AsO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two UO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one BaO8 hexagonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Ba–O bond distances ranging from 2.67–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.05 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with onemore » BaO8 hexagonal bipyramid, corners with four AsO4 tetrahedra, and an edgeedge with one BaO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.34 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO6 octahedra and an edgeedge with one BaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BaO8 hexagonal bipyramids and corners with two UO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BaO8 hexagonal bipyramids and corners with two UO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one U6+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U6+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196334
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; Ba2U(AsO5)2; As-Ba-O-U
OSTI Identifier:
1753460
DOI:
https://doi.org/10.17188/1753460

Citation Formats

The Materials Project. Materials Data on Ba2U(AsO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753460.
The Materials Project. Materials Data on Ba2U(AsO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753460
The Materials Project. 2020. "Materials Data on Ba2U(AsO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753460. https://www.osti.gov/servlets/purl/1753460. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753460,
title = {Materials Data on Ba2U(AsO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2U(AsO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two UO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one BaO8 hexagonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Ba–O bond distances ranging from 2.67–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.05 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with four AsO4 tetrahedra, and an edgeedge with one BaO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.34 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO6 octahedra and an edgeedge with one BaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BaO8 hexagonal bipyramids and corners with two UO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BaO8 hexagonal bipyramids and corners with two UO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one U6+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U6+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom.},
doi = {10.17188/1753460},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}