Materials Data on GdTiClO3 by Materials Project

doi:10.17188/1676815

Title: Materials Data on GdTiClO3 by Materials Project

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Abstract

GdTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.55 Å. There are a spread of Gd–Cl bond distances ranging from 2.93–3.14 Å. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 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 Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1212518

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; GdTiClO3; Cl-Gd-O-Ti

OSTI Identifier:: 1676815

DOI:: https://doi.org/10.17188/1676815

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                    The Materials Project. Materials Data on GdTiClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676815.

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                    The Materials Project. Materials Data on GdTiClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676815

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                    The Materials Project. 2020.  
"Materials Data on GdTiClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676815.  https://www.osti.gov/servlets/purl/1676815. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1676815,

  title        = {Materials Data on GdTiClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GdTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.55 Å. There are a spread of Gd–Cl bond distances ranging from 2.93–3.14 Å. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 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 Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.},

  doi          = {10.17188/1676815},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676815

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