skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sr4Cu2O7 by Materials Project

Abstract

Sr4Cu2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the second O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–61°. Inmore » the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 44–62°.« less

Publication Date:
Other Number(s):
mp-766217
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; Sr4Cu2O7; Cu-O-Sr
OSTI Identifier:
1296735
DOI:
10.17188/1296735

Citation Formats

The Materials Project. Materials Data on Sr4Cu2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296735.
The Materials Project. Materials Data on Sr4Cu2O7 by Materials Project. United States. doi:10.17188/1296735.
The Materials Project. 2020. "Materials Data on Sr4Cu2O7 by Materials Project". United States. doi:10.17188/1296735. https://www.osti.gov/servlets/purl/1296735. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1296735,
title = {Materials Data on Sr4Cu2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4Cu2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the second O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–61°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 44–62°.},
doi = {10.17188/1296735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: