Materials Data on BaPO4 by Materials Project

doi:10.17188/1744747

Title: Materials Data on BaPO4 by Materials Project

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Abstract

BaPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.22 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.42 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. 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 1.54–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1204995

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; BaPO4; Ba-O-P

OSTI Identifier:: 1744747

DOI:: https://doi.org/10.17188/1744747

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                    The Materials Project. Materials Data on BaPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744747.

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                    The Materials Project. Materials Data on BaPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744747

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                    The Materials Project. 2020.  
"Materials Data on BaPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744747.  https://www.osti.gov/servlets/purl/1744747. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1744747,

  title        = {Materials Data on BaPO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.22 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.42 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. 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 1.54–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. 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 single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom.},

  doi          = {10.17188/1744747},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744747

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