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

Title: Materials Data on Cu3Ag2P2O9 by Materials Project

Abstract

Ag2Cu3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.82 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.71 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.05 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atomsmore » to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and corners with three CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.96 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Cu2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195349
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; Cu3Ag2P2O9; Ag-Cu-O-P
OSTI Identifier:
1656025
DOI:
https://doi.org/10.17188/1656025

Citation Formats

The Materials Project. Materials Data on Cu3Ag2P2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656025.
The Materials Project. Materials Data on Cu3Ag2P2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1656025
The Materials Project. 2020. "Materials Data on Cu3Ag2P2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1656025. https://www.osti.gov/servlets/purl/1656025. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1656025,
title = {Materials Data on Cu3Ag2P2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2Cu3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.82 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.71 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.05 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and corners with three CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.96 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Cu2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Cu2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+, two Cu2+, and one P5+ atom.},
doi = {10.17188/1656025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}