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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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.22 Å. In the second 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 2.53–3.23 Å. There are two inequivalent Pr3+ sites. In the first 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 2.42–2.54 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 2.43–2.55 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. In the second Cu2+ site, Cu2+ ismore » bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 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 two CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Ga–O bond distances ranging from 1.82–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Pr3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded to one Sr2+, one Pr3+, and two Ga3+ atoms to form distorted OSrPrGa2 tetrahedra that share corners with four OSr2Pr2Cu2 octahedra and corners with two equivalent OSrPrGa2 tetrahedra. The corner-sharing octahedra tilt angles range from 24–68°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Pr3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with four OSrPrGa2 tetrahedra and faces with two equivalent OSr2Pr2Cu2 octahedra. In the seventh O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with four OSrPrGa2 tetrahedra and faces with two equivalent OSr2Pr2Cu2 octahedra. In the eighth O2- site, O2- is bonded to one Sr2+, one Pr3+, and two Ga3+ atoms to form distorted OSrPrGa2 tetrahedra that share corners with four OSr2Pr2Cu2 octahedra and corners with two equivalent OSrPrGa2 tetrahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-1173145
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; SrPrGaCuO5; Cu-Ga-O-Pr-Sr
OSTI Identifier:
1663814
DOI:
https://doi.org/10.17188/1663814

Citation Formats

The Materials Project. Materials Data on SrPrGaCuO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663814.
The Materials Project. Materials Data on SrPrGaCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1663814
The Materials Project. 2019. "Materials Data on SrPrGaCuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1663814. https://www.osti.gov/servlets/purl/1663814. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1663814,
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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.22 Å. In the second 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 2.53–3.23 Å. There are two inequivalent Pr3+ sites. In the first 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 2.42–2.54 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 2.43–2.55 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 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 two CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Ga–O bond distances ranging from 1.82–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Pr3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded to one Sr2+, one Pr3+, and two Ga3+ atoms to form distorted OSrPrGa2 tetrahedra that share corners with four OSr2Pr2Cu2 octahedra and corners with two equivalent OSrPrGa2 tetrahedra. The corner-sharing octahedra tilt angles range from 24–68°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Pr3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with four OSrPrGa2 tetrahedra and faces with two equivalent OSr2Pr2Cu2 octahedra. In the seventh O2- site, O2- is bonded to two Sr2+, two Pr3+, and two Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with four OSrPrGa2 tetrahedra and faces with two equivalent OSr2Pr2Cu2 octahedra. In the eighth O2- site, O2- is bonded to one Sr2+, one Pr3+, and two Ga3+ atoms to form distorted OSrPrGa2 tetrahedra that share corners with four OSr2Pr2Cu2 octahedra and corners with two equivalent OSrPrGa2 tetrahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Cu2+, and one Ga3+ atom.},
doi = {10.17188/1663814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}