Materials Data on TmTiClO3 by Materials Project

doi:10.17188/1655732

Title: Materials Data on TmTiClO3 by Materials Project

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Abstract

TmTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.43 Å) Tm–O bond lengths. There are a spread of Tm–Cl bond distances ranging from 2.78–3.19 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tm3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTmTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to four equivalent Tm3+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1207686

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; TmTiClO3; Cl-O-Ti-Tm

OSTI Identifier:: 1655732

DOI:: https://doi.org/10.17188/1655732

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                    The Materials Project. Materials Data on TmTiClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655732.

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                    The Materials Project. Materials Data on TmTiClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655732

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                    The Materials Project. 2020.  
"Materials Data on TmTiClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655732.  https://www.osti.gov/servlets/purl/1655732. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1655732,

  title        = {Materials Data on TmTiClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TmTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.43 Å) Tm–O bond lengths. There are a spread of Tm–Cl bond distances ranging from 2.78–3.19 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tm3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTmTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to four equivalent Tm3+ atoms.},

  doi          = {10.17188/1655732},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1655732

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