Materials Data on Tm5Ti5O17 by Materials Project

doi:10.17188/1305687

Title: Materials Data on Tm5Ti5O17 by Materials Project

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Abstract

Tm5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.41 Å. In the second 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 2.26–2.70 Å. In the third 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 2.25–2.50 Å. In the fourth 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 2.18–2.86 Å. In the fifth 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 2.29–2.52 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of Ti–O bond distances ranging frommore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-778664

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; O-Ti-Tm; Tm5Ti5O17; crystal structure

OSTI Identifier:: 1305687

DOI:: https://doi.org/10.17188/1305687

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                    Materials Data on Tm5Ti5O17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305687.

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                    Materials Data on Tm5Ti5O17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305687

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                    2020.  
"Materials Data on Tm5Ti5O17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305687.  https://www.osti.gov/servlets/purl/1305687. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1305687,

  title        = {Materials Data on Tm5Ti5O17 by Materials Project},

  
  abstractNote = {Tm5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.41 Å. In the second 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 2.26–2.70 Å. In the third 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 2.25–2.50 Å. In the fourth 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 2.18–2.86 Å. In the fifth 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 2.29–2.52 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Tm3+ and two equivalent Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti+3.80+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti+3.80+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Tm3+ and two equivalent Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three Tm3+ and one Ti+3.80+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms.},

  doi          = {10.17188/1305687},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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