Materials Data on TiP2(HO4)2 by Materials Project

doi:10.17188/1708381

Title: Materials Data on TiP2(HO4)2 by Materials Project

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Abstract

Ti(HPO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ti(HPO4)2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1195807

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; TiP2(HO4)2; H-O-P-Ti

OSTI Identifier:: 1708381

DOI:: https://doi.org/10.17188/1708381

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                    The Materials Project. Materials Data on TiP2(HO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708381.

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                    The Materials Project. Materials Data on TiP2(HO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708381

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                    The Materials Project. 2020.  
"Materials Data on TiP2(HO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708381.  https://www.osti.gov/servlets/purl/1708381. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1708381,

  title        = {Materials Data on TiP2(HO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti(HPO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ti(HPO4)2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.},

  doi          = {10.17188/1708381},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1708381

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