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Title: Materials Data on YBe2B5O11 by Materials Project

Abstract

Be2YB5O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.61 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fourth B3+ site,more » B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Y3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1020740
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; YBe2B5O11; B-Be-O-Y
OSTI Identifier:
1351453
DOI:
10.17188/1351453

Citation Formats

The Materials Project. Materials Data on YBe2B5O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351453.
The Materials Project. Materials Data on YBe2B5O11 by Materials Project. United States. doi:10.17188/1351453.
The Materials Project. 2020. "Materials Data on YBe2B5O11 by Materials Project". United States. doi:10.17188/1351453. https://www.osti.gov/servlets/purl/1351453. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1351453,
title = {Materials Data on YBe2B5O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Be2YB5O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.61 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Y3+, and one B3+ atom.},
doi = {10.17188/1351453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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