Materials Data on Tm2Ti2O7 by Materials Project

doi:10.17188/1300445

Title: Materials Data on Tm2Ti2O7 by Materials Project

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Abstract

Tm2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.71 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.40 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.44 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.31–2.58 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-771323

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; Tm2Ti2O7; O-Ti-Tm

OSTI Identifier:: 1300445

DOI:: https://doi.org/10.17188/1300445

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                    The Materials Project. Materials Data on Tm2Ti2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300445.

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                    The Materials Project. Materials Data on Tm2Ti2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300445

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                    The Materials Project. 2020.  
"Materials Data on Tm2Ti2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300445.  https://www.osti.gov/servlets/purl/1300445. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1300445,

  title        = {Materials Data on Tm2Ti2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.71 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.40 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.44 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.31–2.58 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Ti–O bond distances ranging from 1.83–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.83–2.36 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with two equivalent OTm3Ti tetrahedra and an edgeedge with one OTm2Ti2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Ti2 tetrahedra. In the tenth O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 trigonal pyramids that share a cornercorner with one OTm2Ti2 tetrahedra and edges with two OTm3Ti tetrahedra. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms.},

  doi          = {10.17188/1300445},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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