Materials Data on BaV2(PO7)2 by Materials Project

doi:10.17188/1709752

Title: Materials Data on BaV2(PO7)2 by Materials Project

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Abstract

BaV2(PO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.73 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1182505

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; BaV2(PO7)2; Ba-O-P-V

OSTI Identifier:: 1709752

DOI:: https://doi.org/10.17188/1709752

Citation Formats


                    The Materials Project. Materials Data on BaV2(PO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1709752.

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                    The Materials Project. Materials Data on BaV2(PO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709752

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                    The Materials Project. 2020.  
"Materials Data on BaV2(PO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709752.  https://www.osti.gov/servlets/purl/1709752. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1709752,

  title        = {Materials Data on BaV2(PO7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaV2(PO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.73 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba, one V, and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba, one V, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba, one V, and one O atom. The O–O bond length is 1.26 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom.},

  doi          = {10.17188/1709752},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1709752

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