Materials Data on TiZnAsO5 by Materials Project

doi:10.17188/1321395

Title: Materials Data on TiZnAsO5 by Materials Project

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Abstract

TiZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.59 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.73–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti3+, one Zn2+,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mvc-5500

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; TiZnAsO5; As-O-Ti-Zn

OSTI Identifier:: 1321395

DOI:: https://doi.org/10.17188/1321395

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                    The Materials Project. Materials Data on TiZnAsO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1321395.

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                    The Materials Project. Materials Data on TiZnAsO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321395

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                    The Materials Project. 2020.  
"Materials Data on TiZnAsO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321395.  https://www.osti.gov/servlets/purl/1321395. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1321395,

  title        = {Materials Data on TiZnAsO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.59 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.73–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti3+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ti3+ and one Zn2+ atom.},

  doi          = {10.17188/1321395},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1321395

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