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Title: Materials Data on CaU2V2O17 by Materials Project

Abstract

(CaU2V2O16)2O2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four water molecules and one CaU2V2O16 framework. In the CaU2V2O16 framework, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent VO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.59 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one CaO6 pentagonal pyramid, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.39 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one CaO6 pentagonal pyramid, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.67–1.99 Å. There are eight inequivalent O sites. In the first O site, O ismore » bonded in a distorted trigonal non-coplanar geometry to one U and two equivalent V atoms. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent U and one V atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent U and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196876
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; CaU2V2O17; Ca-O-U-V
OSTI Identifier:
1696098
DOI:
https://doi.org/10.17188/1696098

Citation Formats

The Materials Project. Materials Data on CaU2V2O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696098.
The Materials Project. Materials Data on CaU2V2O17 by Materials Project. United States. doi:https://doi.org/10.17188/1696098
The Materials Project. 2020. "Materials Data on CaU2V2O17 by Materials Project". United States. doi:https://doi.org/10.17188/1696098. https://www.osti.gov/servlets/purl/1696098. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1696098,
title = {Materials Data on CaU2V2O17 by Materials Project},
author = {The Materials Project},
abstractNote = {(CaU2V2O16)2O2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four water molecules and one CaU2V2O16 framework. In the CaU2V2O16 framework, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent VO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.59 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one CaO6 pentagonal pyramid, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.39 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one CaO6 pentagonal pyramid, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.67–1.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two equivalent V atoms. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent U and one V atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent U and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.},
doi = {10.17188/1696098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}