Materials Data on Cs2Ti(PO4)2 by Materials Project

doi:10.17188/1276399

Title: Materials Data on Cs2Ti(PO4)2 by Materials Project

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Abstract

Cs2Ti(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.77 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.01 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-572361

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; Cs2Ti(PO4)2; Cs-O-P-Ti

OSTI Identifier:: 1276399

DOI:: https://doi.org/10.17188/1276399

Citation Formats


                    The Materials Project. Materials Data on Cs2Ti(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276399.

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                    The Materials Project. Materials Data on Cs2Ti(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276399

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                    The Materials Project. 2020.  
"Materials Data on Cs2Ti(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276399.  https://www.osti.gov/servlets/purl/1276399. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1276399,

  title        = {Materials Data on Cs2Ti(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Ti(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.77 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.01 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two equivalent P5+ atoms.},

  doi          = {10.17188/1276399},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276399

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