Materials Data on Ti3PO2 by Materials Project

doi:10.17188/1191390

Title: Materials Data on Ti3PO2 by Materials Project

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Abstract

Ti3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–P bond lengths are 2.47 Å. All Ti–O bond lengths are 2.20 Å. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.16 Å. P3- is bonded to six equivalent Ti+2.33+ atoms to form PTi6 octahedra that share corners with six equivalent OTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 9°. O2- is bonded to six Ti+2.33+ atoms to form OTi6 octahedra that share corners with three equivalent PTi6 octahedra, corners with three equivalent OTi6 octahedra, edges with three equivalent PTi6 octahedra, and edges with nine equivalent OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-15800

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; Ti3PO2; O-P-Ti

OSTI Identifier:: 1191390

DOI:: https://doi.org/10.17188/1191390

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                    The Materials Project. Materials Data on Ti3PO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191390.

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                    The Materials Project. Materials Data on Ti3PO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191390

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                    The Materials Project. 2020.  
"Materials Data on Ti3PO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191390.  https://www.osti.gov/servlets/purl/1191390. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1191390,

  title        = {Materials Data on Ti3PO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–P bond lengths are 2.47 Å. All Ti–O bond lengths are 2.20 Å. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.16 Å. P3- is bonded to six equivalent Ti+2.33+ atoms to form PTi6 octahedra that share corners with six equivalent OTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 9°. O2- is bonded to six Ti+2.33+ atoms to form OTi6 octahedra that share corners with three equivalent PTi6 octahedra, corners with three equivalent OTi6 octahedra, edges with three equivalent PTi6 octahedra, and edges with nine equivalent OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.},

  doi          = {10.17188/1191390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1191390

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