Materials Data on TiZnSnO4 by Materials Project

doi:10.17188/1745204

Title: Materials Data on TiZnSnO4 by Materials Project

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Abstract

TiZnSnO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.86 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.70 Å) Sn–O bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1120809

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; TiZnSnO4; O-Sn-Ti-Zn

OSTI Identifier:: 1745204

DOI:: https://doi.org/10.17188/1745204

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                    The Materials Project. Materials Data on TiZnSnO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745204.

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                    The Materials Project. Materials Data on TiZnSnO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745204

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                    The Materials Project. 2020.  
"Materials Data on TiZnSnO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745204.  https://www.osti.gov/servlets/purl/1745204. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1745204,

  title        = {Materials Data on TiZnSnO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiZnSnO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.86 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.70 Å) Sn–O bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Zn2+, and one Sn2+ atom.},

  doi          = {10.17188/1745204},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1745204

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