Materials Data on Tm2Ti2O7 by Materials Project

doi:10.17188/1300445

Title: Materials Data on Tm2Ti2O7 by Materials Project

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

Publication Date:: 2020-04-30

Other Number(s):: mp-771323

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Tm2Ti2O7; O-Ti-Tm

OSTI Identifier:: 1300445

DOI:: 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:10.17188/1300445.

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                    The Materials Project. 2020.  
"Materials Data on Tm2Ti2O7 by Materials Project".  United States.  doi: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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)