Materials Data on Cu5(PO5)2 by Materials Project

doi:10.17188/1201802

Title: Materials Data on Cu5(PO5)2 by Materials Project

Dataset
Other Related Research

Abstract

Cu5(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.66 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.06 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-27589

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; Cu5(PO5)2; Cu-O-P

OSTI Identifier:: 1201802

DOI:: https://doi.org/10.17188/1201802

Citation Formats


                    The Materials Project. Materials Data on Cu5(PO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201802.

Copy to clipboard


                    The Materials Project. Materials Data on Cu5(PO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201802

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Cu5(PO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201802.  https://www.osti.gov/servlets/purl/1201802. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1201802,

  title        = {Materials Data on Cu5(PO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu5(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.66 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.06 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.},

  doi          = {10.17188/1201802},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1201802

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Cu5(Si2O7)2 by Materials Project

Dataset The Materials Project

Cu5(Si2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.97 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) andmore »« less
Materials Data on Cu5(Si2O7)2 by Materials Project

Dataset The Materials Project

Cu5(Si2O7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.92 Å) and one longer (1.93 Å) Cu–O bond length. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SiO4more »« less
Materials Data on Cu5(Si2O7)2 by Materials Project

Dataset The Materials Project

Cu5(Si2O7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.61 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distancesmore »« less
Materials Data on Cu5(PO6)2 by Materials Project

Dataset The Materials Project

Cu5(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.80+ site, Cu+2.80+ 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 1.88–1.91 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners withmore »« less
Materials Data on Cu5(SO9)2 by Materials Project

Dataset The Materials Project

CuO4(Cu2SO7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuO4 cluster and one Cu2SO7 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.83 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the Cu2SO7more »« less

Similar Records