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Title: Materials Data on LaB12H33Cl2O11 by Materials Project

Abstract

La(H9O5)2(BH)12H3OCl2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of twenty-four boranediylradical molecules; four hydrochloric acid molecules; two hydrogen hydrate molecules; and two La(H9O5)2 sheets oriented in the (0, 0, 1) direction. In each La(H9O5)2 sheet, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.57 Å) and three longer (2.60 Å) La–O bond lengths. There are fourteen 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry tomore » one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one La3+, two H1+, and one O2- atom. The O–O bond length is 2.78 Å. In the second O2- site, O2- is bonded in a water-like geometry to one La3+, two H1+, and one O2- atom. The O–O bond length is 2.84 Å. In the third O2- site, O2- is bonded in a water-like geometry to one La3+, two H1+, and one O2- atom. The O–O bond length is 2.75 Å. In the fourth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. Both O–H bond lengths are 0.98 Å. In the sixth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. Both O–H bond lengths are 0.98 Å. In the ninth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225247
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; LaB12H33Cl2O11; B-Cl-H-La-O
OSTI Identifier:
1682744
DOI:
https://doi.org/10.17188/1682744

Citation Formats

The Materials Project. Materials Data on LaB12H33Cl2O11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1682744.
The Materials Project. Materials Data on LaB12H33Cl2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1682744
The Materials Project. 2019. "Materials Data on LaB12H33Cl2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1682744. https://www.osti.gov/servlets/purl/1682744. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1682744,
title = {Materials Data on LaB12H33Cl2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {La(H9O5)2(BH)12H3OCl2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of twenty-four boranediylradical molecules; four hydrochloric acid molecules; two hydrogen hydrate molecules; and two La(H9O5)2 sheets oriented in the (0, 0, 1) direction. In each La(H9O5)2 sheet, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.57 Å) and three longer (2.60 Å) La–O bond lengths. There are fourteen 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one La3+, two H1+, and one O2- atom. The O–O bond length is 2.78 Å. In the second O2- site, O2- is bonded in a water-like geometry to one La3+, two H1+, and one O2- atom. The O–O bond length is 2.84 Å. In the third O2- site, O2- is bonded in a water-like geometry to one La3+, two H1+, and one O2- atom. The O–O bond length is 2.75 Å. In the fourth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. Both O–H bond lengths are 0.98 Å. In the sixth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. Both O–H bond lengths are 0.98 Å. In the ninth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three O2- atoms.},
doi = {10.17188/1682744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}