Materials Data on Cu3(P3O16)2 by Materials Project

doi:10.17188/1674749

Title: Materials Data on Cu3(P3O16)2 by Materials Project

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Abstract

Cu3(P3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the second Cu site, Cu is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.72 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1181868

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; Cu3(P3O16)2; Cu-O-P

OSTI Identifier:: 1674749

DOI:: https://doi.org/10.17188/1674749

Citation Formats


                    The Materials Project. Materials Data on Cu3(P3O16)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1674749.

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                    The Materials Project. Materials Data on Cu3(P3O16)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674749

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                    The Materials Project. 2019.  
"Materials Data on Cu3(P3O16)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674749.  https://www.osti.gov/servlets/purl/1674749. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1674749,

  title        = {Materials Data on Cu3(P3O16)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3(P3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the second Cu site, Cu is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.72 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.42 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Cu and one O atom. The O–O bond length is 1.39 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cu and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Cu atom.},

  doi          = {10.17188/1674749},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1674749

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