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Title: Materials Data on EuSr2GaCu2O7 by Materials Project

Abstract

Sr2EuCu2GaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.48–3.16 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 2.48–3.17 Å. In the third 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 2.48–3.16 Å. In the fourth 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 2.48–3.16 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.46–2.51 Å. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.46–2.51 Å. There are four inequivalent Cu2+ sites.more » In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.42 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.43 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.41 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 CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Eu3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with four OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, and faces with four OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Eu3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with four OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, edges with three OSr2Eu2Cu2 octahedra, and faces with two equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with five OSr2Eu2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. In the eighth O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with six OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, and faces with two equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. 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 6-coordinate geometry to two Sr2+, two Eu3+, and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with four OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, an edgeedge with one OSr2Eu2Cu2 octahedra, and faces with two equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twelfth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with five OSr2Eu2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–68°. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with six OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, edges with two equivalent OSr2Eu2Cu2 octahedra, and faces with two equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-662575
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; EuSr2GaCu2O7; Cu-Eu-Ga-O-Sr
OSTI Identifier:
1281421
DOI:
10.17188/1281421

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on EuSr2GaCu2O7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1281421.
Persson, Kristin, & Project, Materials. Materials Data on EuSr2GaCu2O7 by Materials Project. United States. doi:10.17188/1281421.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on EuSr2GaCu2O7 by Materials Project". United States. doi:10.17188/1281421. https://www.osti.gov/servlets/purl/1281421. Pub date:Tue Jun 20 00:00:00 EDT 2017
@article{osti_1281421,
title = {Materials Data on EuSr2GaCu2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr2EuCu2GaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.48–3.16 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 2.48–3.17 Å. In the third 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 2.48–3.16 Å. In the fourth 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 2.48–3.16 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.46–2.51 Å. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.46–2.51 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.42 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.43 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.41 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 CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Eu3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with four OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, and faces with four OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Eu3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with four OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, edges with three OSr2Eu2Cu2 octahedra, and faces with two equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with five OSr2Eu2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. In the eighth O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with six OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, and faces with two equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. 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 6-coordinate geometry to two Sr2+, two Eu3+, and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with four OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, an edgeedge with one OSr2Eu2Cu2 octahedra, and faces with two equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twelfth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with five OSr2Eu2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–68°. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu2+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded to two Sr2+, two Eu3+, and two Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with six OSr2Eu2Cu2 octahedra, corners with two OSr2Ga2 tetrahedra, edges with two equivalent OSr2Eu2Cu2 octahedra, and faces with two equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.},
doi = {10.17188/1281421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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