Materials Data on KBaP3O10 by Materials Project

doi:10.17188/1741946

Title: Materials Data on KBaP3O10 by Materials Project

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Abstract

KBaP3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.84–3.20 Å. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 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 1.50–1.64 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 1.49–1.64 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 1.49–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one P atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1204803

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; KBaP3O10; Ba-K-O-P

OSTI Identifier:: 1741946

DOI:: https://doi.org/10.17188/1741946

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                    The Materials Project. Materials Data on KBaP3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741946.

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                    The Materials Project. Materials Data on KBaP3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741946

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                    The Materials Project. 2020.  
"Materials Data on KBaP3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741946.  https://www.osti.gov/servlets/purl/1741946. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1741946,

  title        = {Materials Data on KBaP3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBaP3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.84–3.20 Å. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 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 1.50–1.64 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 1.49–1.64 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 1.49–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ba, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ba atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.},

  doi          = {10.17188/1741946},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1741946

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