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Title: Materials Data on Ba(Cu5P2)2 by Materials Project

Abstract

Ba(Cu5P2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.33 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.32 Å) and two longer (2.41 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two P3- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted water-like geometry to three P3- atoms. There are two shorter (2.37 Å) and one longer (2.91 Å) Cu–P bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.33 Å. In the sixth Cu1+ site, Cu1+ is bondedmore » in a distorted bent 150 degrees geometry to two P3- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Cu–P bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.43 Å) Cu–P bond lengths. In the eighth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.28 Å) and two longer (2.50 Å) Cu–P bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.54 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are two shorter (2.33 Å) and one longer (2.40 Å) Cu–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to two equivalent Ba2+ and eight Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-618788
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; Ba(Cu5P2)2; Ba-Cu-P
OSTI Identifier:
1277949
DOI:
10.17188/1277949

Citation Formats

The Materials Project. Materials Data on Ba(Cu5P2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277949.
The Materials Project. Materials Data on Ba(Cu5P2)2 by Materials Project. United States. doi:10.17188/1277949.
The Materials Project. 2020. "Materials Data on Ba(Cu5P2)2 by Materials Project". United States. doi:10.17188/1277949. https://www.osti.gov/servlets/purl/1277949. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1277949,
title = {Materials Data on Ba(Cu5P2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(Cu5P2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.33 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.32 Å) and two longer (2.41 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two P3- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted water-like geometry to three P3- atoms. There are two shorter (2.37 Å) and one longer (2.91 Å) Cu–P bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.33 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two P3- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Cu–P bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.43 Å) Cu–P bond lengths. In the eighth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.28 Å) and two longer (2.50 Å) Cu–P bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.54 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are two shorter (2.33 Å) and one longer (2.40 Å) Cu–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to two equivalent Ba2+ and eight Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu1+ atoms.},
doi = {10.17188/1277949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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