Materials Data on CrF5 by Materials Project

doi:10.17188/1319071

Title: Materials Data on CrF5 by Materials Project

Dataset
Other Related Research

Abstract

CrF5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CrF5 ribbon oriented in the (0, 0, 1) direction. Cr5+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Cr–F bond distances ranging from 1.75–1.93 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.76 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.75 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth F1- site,more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mvc-14215

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; CrF5; Cr-F

OSTI Identifier:: 1319071

DOI:: https://doi.org/10.17188/1319071

Citation Formats


                    The Materials Project. Materials Data on CrF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319071.

Copy to clipboard


                    The Materials Project. Materials Data on CrF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319071

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CrF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319071.  https://www.osti.gov/servlets/purl/1319071. Pub date:Mon Jul 20 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1319071,

  title        = {Materials Data on CrF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrF5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CrF5 ribbon oriented in the (0, 0, 1) direction. Cr5+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Cr–F bond distances ranging from 1.75–1.93 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.76 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.75 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.76 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. The F–Cr bond length is 1.76 Å.},

  doi          = {10.17188/1319071},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1319071

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CrF5 by Materials Project

Dataset The Materials Project

CrF5 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two CrF5 ribbons oriented in the (1, 0, 0) direction. Cr5+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Cr–F bond distances ranging from 1.73–1.98 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1-more »« less
Materials Data on CrF5 (SG:63) 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 CrF5 by Materials Project

Dataset The Materials Project

CrF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr5+ is bonded to six F1- atoms to form edge-sharing CrF6 octahedra. There is two shorter (1.77 Å) and four longer (1.94 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cr5+ and two equivalent F1- atoms. Both F–F bond lengths are 3.01 Å. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ and two equivalent F1- atoms. Both F–F bond lengths are 2.79 Å. Inmore »« less
Materials Data on CrF5 by Materials Project

Dataset The Materials Project

CrF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CrF5 ribbons oriented in the (0, 0, 1) direction. Cr5+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Cr–F bond distances ranging from 1.75–1.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1-more »« less
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