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Title: Materials Data on Lu(HO)3 by Materials Project

Abstract

Lu(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.06–2.51 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.06–2.36 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.17–2.34 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.05–2.53 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00more » Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.23 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-676145
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; Lu(HO)3; H-Lu-O
OSTI Identifier:
1282951
DOI:
https://doi.org/10.17188/1282951

Citation Formats

The Materials Project. Materials Data on Lu(HO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282951.
The Materials Project. Materials Data on Lu(HO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1282951
The Materials Project. 2020. "Materials Data on Lu(HO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1282951. https://www.osti.gov/servlets/purl/1282951. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282951,
title = {Materials Data on Lu(HO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.06–2.51 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.06–2.36 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.17–2.34 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.05–2.53 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.23 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two H1+ atoms.},
doi = {10.17188/1282951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}