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Title: Materials Data on SrB4O7 by Materials Project

Abstract

SrB4O7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent BO4 tetrahedra. There are three shorter (2.58 Å) and three longer (2.67 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the fifth 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 2.50–2.96 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distancesmore » ranging from 1.35–1.41 Å. 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 1.36–1.41 Å. In the third 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 1.34–1.40 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 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the sixth 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 seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sr2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-1020670
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; SrB4O7; B-O-Sr
OSTI Identifier:
1351456
DOI:
10.17188/1351456

Citation Formats

The Materials Project. Materials Data on SrB4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351456.
The Materials Project. Materials Data on SrB4O7 by Materials Project. United States. doi:10.17188/1351456.
The Materials Project. 2020. "Materials Data on SrB4O7 by Materials Project". United States. doi:10.17188/1351456. https://www.osti.gov/servlets/purl/1351456. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1351456,
title = {Materials Data on SrB4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {SrB4O7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent BO4 tetrahedra. There are three shorter (2.58 Å) and three longer (2.67 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the fifth 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 2.50–2.96 Å. There are twelve inequivalent B3+ sites. In the first 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 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 1.36–1.41 Å. In the third 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 1.34–1.40 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 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the sixth 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 seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sr2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.},
doi = {10.17188/1351456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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