U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr6CaY2Ga3(Cu2O7)3 by Materials Project
Abstract
Sr6CaY2Ga3(Cu2O7)3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three 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 2.47–3.14 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 2.47–3.14 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 2.49–3.15 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 2.45–2.52 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218697
- 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; Sr6CaY2Ga3(Cu2O7)3; Ca-Cu-Ga-O-Sr-Y
- OSTI Identifier:
- 1715738
- DOI:
- https://doi.org/10.17188/1715738
Citation Formats
The Materials Project. Materials Data on Sr6CaY2Ga3(Cu2O7)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1715738.
The Materials Project. Materials Data on Sr6CaY2Ga3(Cu2O7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1715738
The Materials Project. 2020.
"Materials Data on Sr6CaY2Ga3(Cu2O7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1715738. https://www.osti.gov/servlets/purl/1715738. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1715738,
title = {Materials Data on Sr6CaY2Ga3(Cu2O7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr6CaY2Ga3(Cu2O7)3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three 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 2.47–3.14 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 2.47–3.14 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 2.49–3.15 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 2.45–2.52 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.39 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.39 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.39 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the third O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with two equivalent OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+2.17+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded to two equivalent Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with two equivalent OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the eleventh O2- site, O2- is bonded to two equivalent Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with two equivalent OSr2CaYCu2 octahedra and corners with two OSr2Ga2 tetrahedra. The corner-sharing octahedral tilt angles are 67°.},
doi = {10.17188/1715738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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