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Title: Materials Data on LuH6(ClO5)3 by Materials Project

Abstract

LuH6(O5Cl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LuH6(O5Cl)3 ribbon oriented in the (-1, 0, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.47 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O sites. In themore » first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.47 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1290746
Report Number(s):
mp-757220
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LuH6(ClO5)3; Cl-H-Lu-O

Citation Formats

The Materials Project. Materials Data on LuH6(ClO5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290746.
The Materials Project. Materials Data on LuH6(ClO5)3 by Materials Project. United States. https://doi.org/10.17188/1290746
The Materials Project. 2020. "Materials Data on LuH6(ClO5)3 by Materials Project". United States. https://doi.org/10.17188/1290746. https://www.osti.gov/servlets/purl/1290746.
@article{osti_1290746,
title = {Materials Data on LuH6(ClO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LuH6(O5Cl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LuH6(O5Cl)3 ribbon oriented in the (-1, 0, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.47 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.47 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.},
doi = {10.17188/1290746},
url = {https://www.osti.gov/biblio/1290746}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}