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Title: Materials Data on Cu2PO5 by Materials Project

Abstract

Cu2PO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.26 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.27 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.11 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.09 Å. In the fifth Cu+2.50+ site, Cu+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.10 Å. In the sixth Cu+2.50+ site, Cu+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.09 Å. There are four inequivalent P5+ sites.more » In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+2.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+2.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.50+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1181643
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; Cu2PO5; Cu-O-P
OSTI Identifier:
1651805
DOI:
https://doi.org/10.17188/1651805

Citation Formats

The Materials Project. Materials Data on Cu2PO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651805.
The Materials Project. Materials Data on Cu2PO5 by Materials Project. United States. doi:https://doi.org/10.17188/1651805
The Materials Project. 2019. "Materials Data on Cu2PO5 by Materials Project". United States. doi:https://doi.org/10.17188/1651805. https://www.osti.gov/servlets/purl/1651805. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651805,
title = {Materials Data on Cu2PO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2PO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.26 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.27 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.11 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.09 Å. In the fifth Cu+2.50+ site, Cu+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.10 Å. In the sixth Cu+2.50+ site, Cu+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.09 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cu+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+2.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+2.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.50+ and one P5+ atom.},
doi = {10.17188/1651805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}