Materials Data on Ce3W(ClO2)3 by Materials Project

doi:10.17188/1740345

Title: Materials Data on Ce3W(ClO2)3 by Materials Project

Abstract

Ce3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.00–3.07 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Ce3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OCe3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1213830

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; Ce3W(ClO2)3; Ce-Cl-O-W

OSTI Identifier:: 1740345

DOI:: https://doi.org/10.17188/1740345

Citation Formats


                    The Materials Project. Materials Data on Ce3W(ClO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740345.

Copy to clipboard


                    The Materials Project. Materials Data on Ce3W(ClO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740345

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ce3W(ClO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740345.  https://www.osti.gov/servlets/purl/1740345. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1740345,

  title        = {Materials Data on Ce3W(ClO2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.00–3.07 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Ce3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OCe3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms.},

  doi          = {10.17188/1740345},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1740345

Save / Share:

Export Metadata

Save to My Library

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 »

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

Materials Data on AlH36C12S6(ClO2)3 by Materials Project

Dataset The Materials Project

(CH3)24(Al(SO)6)2(Cl2)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrochloric acid molecules, thirty-six methane molecules, and three Al(SO)6 clusters. In each Al(SO)6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.92 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. O2- is bonded in a bent 120 degrees geometry to one Al3+ and one S2- atom.
Materials Data on AlH12(ClO2)3 by Materials Project

Dataset The Materials Project

AlH12(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond lengthmore »« less
Materials Data on GdH12(ClO2)3 by Materials Project

Dataset The Materials Project

(GdH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two GdH12(O3Cl)2 clusters. In each GdH12(O3Cl)2 cluster, Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.43 Å. Both Gd–Cl bond lengths are 2.83 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+more »« less
Materials Data on YH12(ClO2)3 by Materials Project

Dataset The Materials Project

(YH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two YH12(O3Cl)2 clusters. In each YH12(O3Cl)2 cluster, Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.39 Å) Y–O bond lengths. Both Y–Cl bond lengths are 2.81 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In themore »« less
Materials Data on UH12(ClO2)3 by Materials Project

Dataset The Materials Project

(UH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two UH12(O3Cl)2 clusters. In each UH12(O3Cl)2 cluster, U3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.50 Å) and two longer (2.52 Å) U–O bond lengths. Both U–Cl bond lengths are 2.92 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In themore »« less

Similar Records

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)