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Title: Materials Data on UAg2(WO5)2 by Materials Project

Abstract

UAg2(WO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two WO6 octahedra, edges with two WO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of U–O bond distances ranging from 1.87–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging frommore » 1.79–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+, one W6+, and one Ag1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705061
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; UAg2(WO5)2; Ag-O-U-W
OSTI Identifier:
1285832
DOI:
https://doi.org/10.17188/1285832

Citation Formats

The Materials Project. Materials Data on UAg2(WO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285832.
The Materials Project. Materials Data on UAg2(WO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285832
The Materials Project. 2020. "Materials Data on UAg2(WO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285832. https://www.osti.gov/servlets/purl/1285832. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1285832,
title = {Materials Data on UAg2(WO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {UAg2(WO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two WO6 octahedra, edges with two WO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of U–O bond distances ranging from 1.87–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+, one W6+, and one Ag1+ atom.},
doi = {10.17188/1285832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}