Materials Data on Tm2TiO5 by Materials Project

doi:10.17188/1289288

Title: Materials Data on Tm2TiO5 by Materials Project

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Abstract

Tm2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent TmO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent TmO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Tm–O bond distances ranging from 2.16–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TmO6 pentagonal pyramids, and edges with six equivalent TmO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Ti4+ atom to form distorted OTm3Ti trigonal pyramids that share a cornercorner with one OTm2Ti2 tetrahedra, corners with three equivalent OTm3Ti trigonal pyramids, edges with two equivalent OTm2Ti2 tetrahedra, and edges with twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-754192

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; Tm2TiO5; O-Ti-Tm

OSTI Identifier:: 1289288

DOI:: https://doi.org/10.17188/1289288

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                    The Materials Project. Materials Data on Tm2TiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289288.

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                    The Materials Project. Materials Data on Tm2TiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289288

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                    The Materials Project. 2020.  
"Materials Data on Tm2TiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289288.  https://www.osti.gov/servlets/purl/1289288. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1289288,

  title        = {Materials Data on Tm2TiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent TmO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent TmO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Tm–O bond distances ranging from 2.16–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TmO6 pentagonal pyramids, and edges with six equivalent TmO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Ti4+ atom to form distorted OTm3Ti trigonal pyramids that share a cornercorner with one OTm2Ti2 tetrahedra, corners with three equivalent OTm3Ti trigonal pyramids, edges with two equivalent OTm2Ti2 tetrahedra, and edges with two equivalent OTm3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with two equivalent OTm2Ti2 tetrahedra, corners with two equivalent OTm3Ti trigonal pyramids, and edges with four equivalent OTm3Ti trigonal pyramids.},

  doi          = {10.17188/1289288},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289288

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