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Title: Materials Data on Ba2Cu3P4 by Materials Project

Abstract

Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.21–3.47 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.50 Å. In the second Cu2+ site, Cu2+ is bonded to four P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.48 Å) Cu–P bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four Cu2+, and one P+2.50- atom. The P–P bond length is 2.26 Å. In the second P+2.50- site, P+2.50- is bonded in a 8-coordinate geometry to five equivalent Ba2+, two equivalent Cu2+, and one P+2.50- atom.

Publication Date:
Other Number(s):
mp-28661
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; Ba2Cu3P4; Ba-Cu-P
OSTI Identifier:
1202742
DOI:
https://doi.org/10.17188/1202742

Citation Formats

The Materials Project. Materials Data on Ba2Cu3P4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202742.
The Materials Project. Materials Data on Ba2Cu3P4 by Materials Project. United States. doi:https://doi.org/10.17188/1202742
The Materials Project. 2020. "Materials Data on Ba2Cu3P4 by Materials Project". United States. doi:https://doi.org/10.17188/1202742. https://www.osti.gov/servlets/purl/1202742. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202742,
title = {Materials Data on Ba2Cu3P4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.21–3.47 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.50 Å. In the second Cu2+ site, Cu2+ is bonded to four P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.48 Å) Cu–P bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four Cu2+, and one P+2.50- atom. The P–P bond length is 2.26 Å. In the second P+2.50- site, P+2.50- is bonded in a 8-coordinate geometry to five equivalent Ba2+, two equivalent Cu2+, and one P+2.50- atom.},
doi = {10.17188/1202742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}