Materials Data on Ca2Be2P2O9F by Materials Project

doi:10.17188/1677687

Title: Materials Data on Ca2Be2P2O9F by Materials Project

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Abstract

Ca2Be2P2O9F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. The Ca–F bond length is 2.53 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the second Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1227534

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; Ca2Be2P2O9F; Be-Ca-F-O-P

OSTI Identifier:: 1677687

DOI:: https://doi.org/10.17188/1677687

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                    The Materials Project. Materials Data on Ca2Be2P2O9F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677687.

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                    The Materials Project. Materials Data on Ca2Be2P2O9F by Materials Project.  United States.  doi:https://doi.org/10.17188/1677687

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                    The Materials Project. 2020.  
"Materials Data on Ca2Be2P2O9F by Materials Project".  United States.  doi:https://doi.org/10.17188/1677687.  https://www.osti.gov/servlets/purl/1677687. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1677687,

  title        = {Materials Data on Ca2Be2P2O9F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Be2P2O9F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. The Ca–F bond length is 2.53 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the second Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Be atom. F is bonded in a distorted single-bond geometry to two Ca and one Be atom.},

  doi          = {10.17188/1677687},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1677687

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