Materials Data on Cs2Ti(WO4)3 by Materials Project

doi:10.17188/1674789

Title: Materials Data on Cs2Ti(WO4)3 by Materials Project

Dataset
Other Related Research

Abstract

Cs2Ti(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are three shorter (3.21 Å) and three longer (3.35 Å) Cs–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–69°. All Ti–O bond lengths are 1.97 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–74°. There is two shorter (1.90 Å) and four longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degreesmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1226157

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; Cs2Ti(WO4)3; Cs-O-Ti-W

OSTI Identifier:: 1674789

DOI:: https://doi.org/10.17188/1674789

Citation Formats


                    The Materials Project. Materials Data on Cs2Ti(WO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674789.

Copy to clipboard


                    The Materials Project. Materials Data on Cs2Ti(WO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674789

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Cs2Ti(WO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674789.  https://www.osti.gov/servlets/purl/1674789. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1674789,

  title        = {Materials Data on Cs2Ti(WO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Ti(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are three shorter (3.21 Å) and three longer (3.35 Å) Cs–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–69°. All Ti–O bond lengths are 1.97 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–74°. There is two shorter (1.90 Å) and four longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one W6+ atom.},

  doi          = {10.17188/1674789},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1674789

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Cs2Ti(GeO3)3 by Materials Project

Dataset The Materials Project

Cs2Ti(GeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.28 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread ofmore »« less
Materials Data on Cs2Ti(Si2O5)3 by Materials Project

Dataset The Materials Project

Cs2TiSi6O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distancesmore »« less
Materials Data on Cs2Ti(Si2O5)3 by Materials Project

Dataset The Materials Project

Cs2TiSi6O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.70 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners withmore »« less
Materials Data on Cs2Ti(PO4)2 by Materials Project

Dataset The Materials Project

Cs2Ti(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Ti–Omore »« less
Materials Data on Cs2Ti(CuSe2)2 by Materials Project

Dataset The Materials Project

Cs2Ti(CuSe2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.72 Å) and four longer (3.75 Å) Cs–Se bond lengths. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share edges with four equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å.more »« less

Similar Records