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Title: Materials Data on LaB5HO10 by Materials Project

Abstract

LaB5HO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.41–2.89 Å. There are five inequivalent B sites. In the first 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 1.47–1.49 Å. 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 1.45–1.51 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 in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. H is bonded in a single-bond geometry to one Omore » atom. The H–O bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one B atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one La, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent La and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms.« less

Publication Date:
Other Number(s):
mp-1211684
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LaB5HO10; B-H-La-O
OSTI Identifier:
1709131
DOI:
https://doi.org/10.17188/1709131

Citation Formats

The Materials Project. Materials Data on LaB5HO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1709131.
The Materials Project. Materials Data on LaB5HO10 by Materials Project. United States. doi:https://doi.org/10.17188/1709131
The Materials Project. 2020. "Materials Data on LaB5HO10 by Materials Project". United States. doi:https://doi.org/10.17188/1709131. https://www.osti.gov/servlets/purl/1709131. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1709131,
title = {Materials Data on LaB5HO10 by Materials Project},
author = {The Materials Project},
abstractNote = {LaB5HO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.41–2.89 Å. There are five inequivalent B sites. In the first 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 1.47–1.49 Å. 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 1.45–1.51 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 in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one B atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one La, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent La and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms.},
doi = {10.17188/1709131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}