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Title: Materials Data on Ba6Pr2Ga4O15 by Materials Project

Abstract

Ba6Pr2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.32–2.46 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There aremore » a spread of Ga–O bond distances ranging from 1.87–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent PrO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Pr3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr3+, and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-1214591
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; Ba6Pr2Ga4O15; Ba-Ga-O-Pr
OSTI Identifier:
1676698
DOI:
https://doi.org/10.17188/1676698

Citation Formats

The Materials Project. Materials Data on Ba6Pr2Ga4O15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676698.
The Materials Project. Materials Data on Ba6Pr2Ga4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1676698
The Materials Project. 2019. "Materials Data on Ba6Pr2Ga4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1676698. https://www.osti.gov/servlets/purl/1676698. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676698,
title = {Materials Data on Ba6Pr2Ga4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Pr2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.32–2.46 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent PrO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Pr3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr3+, and one Ga3+ atom.},
doi = {10.17188/1676698},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}