Materials Data on CrF4 by Materials Project

doi:10.17188/1318910

Title: Materials Data on CrF4 by Materials Project

Dataset
Other Related Research

Abstract

CrF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluorochromium molecules. Cr4+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Cr–F bond distances ranging from 1.78–1.80 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom.

Authors:: The Materials Project

Publication Date:: 2014-02-06

Other Number(s):: mvc-13536

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; CrF4; Cr-F

OSTI Identifier:: 1318910

DOI:: https://doi.org/10.17188/1318910

Citation Formats


                    The Materials Project. Materials Data on CrF4 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1318910.

Copy to clipboard


                    The Materials Project. Materials Data on CrF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318910

Copy to clipboard


                    The Materials Project. 2014.  
"Materials Data on CrF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318910.  https://www.osti.gov/servlets/purl/1318910. Pub date:Thu Feb 06 00:00:00 EST 2014

Copy to clipboard


                    
@article{osti_1318910,

  title        = {Materials Data on CrF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluorochromium molecules. Cr4+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Cr–F bond distances ranging from 1.78–1.80 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom.},

  doi          = {10.17188/1318910},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1318910

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CrF4 (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 CrF4 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 CrF4 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
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.

Similar Records