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Title: Materials Data on SrPrGaCuO5 by Materials Project

Abstract

SrPrCuGaO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.96 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with four GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.30–2.52 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.67 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are amore » spread of Cu–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent PrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.81–1.98 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 corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–78°. There are a spread of Ga–O bond distances ranging from 1.79–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Pr3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Pr3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one Pr3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Pr3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-691074
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; SrPrGaCuO5; Cu-Ga-O-Pr-Sr
OSTI Identifier:
1284605
DOI:
https://doi.org/10.17188/1284605

Citation Formats

The Materials Project. Materials Data on SrPrGaCuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284605.
The Materials Project. Materials Data on SrPrGaCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1284605
The Materials Project. 2020. "Materials Data on SrPrGaCuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1284605. https://www.osti.gov/servlets/purl/1284605. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284605,
title = {Materials Data on SrPrGaCuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {SrPrCuGaO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.96 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with four GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.30–2.52 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.67 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent PrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.81–1.98 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 corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–78°. There are a spread of Ga–O bond distances ranging from 1.79–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Pr3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Pr3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one Pr3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Pr3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom.},
doi = {10.17188/1284605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}