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Title: Materials Data on Sr4CaYGa2(Cu2O7)2 by Materials Project

Abstract

Sr4CaYGa2(Cu2O7)2 crystallizes in the monoclinic C2 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 2.48–3.13 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 2.48–3.12 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.51 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.44 Å) Y–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ 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 1.93–2.41 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 squaremore » pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. 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 1.85–1.92 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.25+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.25+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with two equivalent OSr2CaYCu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to two Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with two equivalent OSr2CaYCu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.25+, and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1218546
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; Sr4CaYGa2(Cu2O7)2; Ca-Cu-Ga-O-Sr-Y
OSTI Identifier:
1683898
DOI:
https://doi.org/10.17188/1683898

Citation Formats

The Materials Project. Materials Data on Sr4CaYGa2(Cu2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683898.
The Materials Project. Materials Data on Sr4CaYGa2(Cu2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1683898
The Materials Project. 2020. "Materials Data on Sr4CaYGa2(Cu2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1683898. https://www.osti.gov/servlets/purl/1683898. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1683898,
title = {Materials Data on Sr4CaYGa2(Cu2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4CaYGa2(Cu2O7)2 crystallizes in the monoclinic C2 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 2.48–3.13 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 2.48–3.12 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.51 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.44 Å) Y–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ 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 1.93–2.41 Å. In the second Cu+2.25+ site, Cu+2.25+ 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 1.93–2.40 Å. 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 1.85–1.92 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.25+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.25+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with two equivalent OSr2CaYCu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to two Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with two equivalent OSr2CaYCu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.25+, and one Ga3+ atom.},
doi = {10.17188/1683898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}