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Title: Materials Data on BaB2O9 by Materials Project

Abstract

BaB2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BaB2O9 sheet oriented in the (1, 0, 0) direction. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.14 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.47 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fifth O site, O ismore » bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one B atom. In the seventh O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the ninth O site, O is bonded in a single-bond geometry to one Ba and one B atom.« less

Publication Date:
Other Number(s):
mp-1196854
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; BaB2O9; B-Ba-O
OSTI Identifier:
1744825
DOI:
https://doi.org/10.17188/1744825

Citation Formats

The Materials Project. Materials Data on BaB2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744825.
The Materials Project. Materials Data on BaB2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1744825
The Materials Project. 2020. "Materials Data on BaB2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1744825. https://www.osti.gov/servlets/purl/1744825. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744825,
title = {Materials Data on BaB2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {BaB2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BaB2O9 sheet oriented in the (1, 0, 0) direction. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.14 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.47 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one B atom. In the seventh O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the ninth O site, O is bonded in a single-bond geometry to one Ba and one B atom.},
doi = {10.17188/1744825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}