Materials Data on Tm2WO6 by Materials Project

doi:10.17188/1305800

Title: Materials Data on Tm2WO6 by Materials Project

Dataset
Other Related Research

Abstract

Tm2WO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three 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 2.24–2.52 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 2.21–2.40 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 2.29–2.44 Å. W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one W6+ atom to form a mixture of edge and corner-sharing OTm3W tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded to three Tm3+ and one W6+ atom to form distorted corner-sharing OTm3W tetrahedra. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-778814

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; Tm2WO6; O-Tm-W

OSTI Identifier:: 1305800

DOI:: https://doi.org/10.17188/1305800

Citation Formats


                    The Materials Project. Materials Data on Tm2WO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305800.

Copy to clipboard


                    The Materials Project. Materials Data on Tm2WO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305800

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Tm2WO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305800.  https://www.osti.gov/servlets/purl/1305800. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1305800,

  title        = {Materials Data on Tm2WO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2WO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three 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 2.24–2.52 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 2.21–2.40 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 2.29–2.44 Å. W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one W6+ atom to form a mixture of edge and corner-sharing OTm3W tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded to three Tm3+ and one W6+ atom to form distorted corner-sharing OTm3W tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one W6+ atom.},

  doi          = {10.17188/1305800},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1305800

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Tm2WO6 (SG:15) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Tm2WO6 by Materials Project

Dataset The Materials Project

Tm2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Tm–O bond distances ranging from 2.23–2.38 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–Omore »« less
Materials Data on Tm2WO6 by Materials Project

Dataset The Materials Project

Tm2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first 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 2.20–2.56 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent TmO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Tm–Omore »« less
Materials Data on Tm2WO6 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records