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Title: Materials Data on NaU(B2O5)3 by Materials Project

Abstract

NaU(B2O5)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.92 Å. U is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) U–O bond length. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the fifth B site, B is bonded to four Omore » atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.39 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted water-like geometry to two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Na and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one U atom. In the thirteenth O site, O is bonded in a single-bond geometry to one U atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201797
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; NaU(B2O5)3; B-Na-O-U
OSTI Identifier:
1684332
DOI:
https://doi.org/10.17188/1684332

Citation Formats

The Materials Project. Materials Data on NaU(B2O5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684332.
The Materials Project. Materials Data on NaU(B2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1684332
The Materials Project. 2019. "Materials Data on NaU(B2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1684332. https://www.osti.gov/servlets/purl/1684332. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684332,
title = {Materials Data on NaU(B2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaU(B2O5)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.92 Å. U is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) U–O bond length. There are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.39 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted water-like geometry to two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Na and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one U atom. In the thirteenth O site, O is bonded in a single-bond geometry to one U atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom.},
doi = {10.17188/1684332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}