Materials Data on Ti5PO11 by Materials Project

doi:10.17188/1297239

Title: Materials Data on Ti5PO11 by Materials Project

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Abstract

Ti5PO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.19 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded in a 6-coordinate geometry to six O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-767002

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; Ti5PO11; O-P-Ti

OSTI Identifier:: 1297239

DOI:: https://doi.org/10.17188/1297239

Citation Formats


                    The Materials Project. Materials Data on Ti5PO11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297239.

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                    The Materials Project. Materials Data on Ti5PO11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1297239

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                    The Materials Project. 2020.  
"Materials Data on Ti5PO11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1297239.  https://www.osti.gov/servlets/purl/1297239. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1297239,

  title        = {Materials Data on Ti5PO11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti5PO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.19 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.42 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.63–1.71 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.40+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti+3.40+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ti+3.40+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.40+ and one P5+ atom.},

  doi          = {10.17188/1297239},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1297239

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