Materials Data on CaNb2P2O11 by Materials Project

doi:10.17188/1270010

Title: Materials Data on CaNb2P2O11 by Materials Project

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Abstract

CaNb2P2O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six equivalent PO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-557786

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; CaNb2P2O11; Ca-Nb-O-P

OSTI Identifier:: 1270010

DOI:: https://doi.org/10.17188/1270010

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                    The Materials Project. Materials Data on CaNb2P2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270010.

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                    The Materials Project. Materials Data on CaNb2P2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270010

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                    The Materials Project. 2020.  
"Materials Data on CaNb2P2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270010.  https://www.osti.gov/servlets/purl/1270010. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270010,

  title        = {Materials Data on CaNb2P2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaNb2P2O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six equivalent PO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom.},

  doi          = {10.17188/1270010},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270010

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