Materials Data on Ba3(P3O13)2 by Materials Project

doi:10.17188/1699677

Title: Materials Data on Ba3(P3O13)2 by Materials Project

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Abstract

Ba3(P3O13)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 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 1.51–1.63 Å. In the second 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 1.51–1.64 Å. In the third 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 1.50–1.63 Å. There are thirteen 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 bentmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1198010

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; Ba3(P3O13)2; Ba-O-P

OSTI Identifier:: 1699677

DOI:: https://doi.org/10.17188/1699677

Citation Formats


                    The Materials Project. Materials Data on Ba3(P3O13)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1699677.

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                    The Materials Project. Materials Data on Ba3(P3O13)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1699677

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                    The Materials Project. 2020.  
"Materials Data on Ba3(P3O13)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1699677.  https://www.osti.gov/servlets/purl/1699677. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1699677,

  title        = {Materials Data on Ba3(P3O13)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3(P3O13)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 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 1.51–1.63 Å. In the second 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 1.51–1.64 Å. In the third 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 1.50–1.63 Å. There are thirteen 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 two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.55 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom.},

  doi          = {10.17188/1699677},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1699677

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