Materials Data on C(ClF)2 by Materials Project

doi:10.17188/1199122

Title: Materials Data on C(ClF)2 by Materials Project

Abstract

CCl2F2 is gamma plutonium structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight dichlorodifluoromethane molecules. C4+ is bonded in a tetrahedral geometry to two equivalent Cl1- and two equivalent F1- atoms. Both C–Cl bond lengths are 1.76 Å. Both C–F bond lengths are 1.36 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.

Publication Date:: 2020-07-14

Other Number(s):: mp-22966

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; C(ClF)2; C-Cl-F

OSTI Identifier:: 1199122

DOI:: 10.17188/1199122

Citation Formats


                    The Materials Project. Materials Data on C(ClF)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199122.

Copy to clipboard


                    The Materials Project. Materials Data on C(ClF)2 by Materials Project.  United States.  doi:10.17188/1199122.

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on C(ClF)2 by Materials Project".  United States.  doi:10.17188/1199122.  https://www.osti.gov/servlets/purl/1199122. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1199122,

  title        = {Materials Data on C(ClF)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CCl2F2 is gamma plutonium structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight dichlorodifluoromethane molecules. C4+ is bonded in a tetrahedral geometry to two equivalent Cl1- and two equivalent F1- atoms. Both C–Cl bond lengths are 1.76 Å. Both C–F bond lengths are 1.36 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1199122},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1199122

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 K2Cu(ClF)2 by Materials Project

Dataset The Materials Project

K2Cu(ClF)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are four shorter (3.21 Å) and one longer (3.29 Å) K–Cl bond lengths. All K–F bond lengths are 2.92 Å. Cu2+ is bonded to two equivalent Cl1- and four equivalent F1- atoms to form corner-sharing CuCl2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–Cl bond lengths are 2.33 Å. There are two shorter (1.92 Å) and two longer (2.56 Å) Cu–F bond lengths. Cl1- ismore »« less
Materials Data on Rb2Cu(ClF)2 by Materials Project

Dataset The Materials Project

Rb2Cu(ClF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted single-bond geometry to four equivalent Cl1- and one F1- atom. All Rb–Cl bond lengths are 3.27 Å. The Rb–F bond length is 2.70 Å. Cu2+ is bonded to four equivalent Cl1- and two equivalent F1- atoms to form distorted corner-sharing CuCl4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.55 Å. Both Cu–F bond lengths are 1.91 Å. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner,more »« less
Materials Data on Ba3Sr(ClF)4 by Materials Project

Dataset The Materials Project

Ba3Sr(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.27 Å) and four longer (3.30 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.22 Å) and four longer (3.31 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å.more »« less
Materials Data on CSe(ClF)3 by Materials Project

Dataset The Materials Project

CSe(ClF)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CSe(ClF)3 clusters. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bondedmore »« less
Materials Data on ClF by Materials Project

Dataset The Materials Project

ClF is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chlorine fluoride molecules. Cl is bonded in a single-bond geometry to one F atom. The Cl–F bond length is 1.69 Å. F is bonded in a single-bond geometry to one Cl atom.

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)