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Title: Materials Data on MgB3O13 by Materials Project

Abstract

MgB3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgB3O13 clusters. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.58 Å. There are three inequivalent B sites. In the first 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 1.34–1.41 Å. 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 1.42–1.51 Å. In the third 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. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth Omore » site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh 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 eighth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a water-like geometry to one Mg and one B atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirteenth O site, O is bonded in a water-like geometry to two B atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204849
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; MgB3O13; B-Mg-O
OSTI Identifier:
1752520
DOI:
https://doi.org/10.17188/1752520

Citation Formats

The Materials Project. Materials Data on MgB3O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752520.
The Materials Project. Materials Data on MgB3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1752520
The Materials Project. 2020. "Materials Data on MgB3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1752520. https://www.osti.gov/servlets/purl/1752520. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1752520,
title = {Materials Data on MgB3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {MgB3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgB3O13 clusters. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.58 Å. There are three inequivalent B sites. In the first 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 1.34–1.41 Å. 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 1.42–1.51 Å. In the third 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. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh 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 eighth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a water-like geometry to one Mg and one B atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirteenth O site, O is bonded in a water-like geometry to two B atoms.},
doi = {10.17188/1752520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}