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Title: Materials Data on Sr3Y2(BO3)4 by Materials Project

Abstract

Sr3Y2(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.67 Å. Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the second 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 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–Omore » bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Y3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1020642
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; Sr3Y2(BO3)4; B-O-Sr-Y
OSTI Identifier:
1351422
DOI:
10.17188/1351422

Citation Formats

The Materials Project. Materials Data on Sr3Y2(BO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351422.
The Materials Project. Materials Data on Sr3Y2(BO3)4 by Materials Project. United States. doi:10.17188/1351422.
The Materials Project. 2020. "Materials Data on Sr3Y2(BO3)4 by Materials Project". United States. doi:10.17188/1351422. https://www.osti.gov/servlets/purl/1351422. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1351422,
title = {Materials Data on Sr3Y2(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Y2(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.67 Å. Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the second 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 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Y3+, and one B3+ atom.},
doi = {10.17188/1351422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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