Materials Data on CsC(OF)2 by Materials Project

doi:10.17188/1685524

Title: Materials Data on CsC(OF)2 by Materials Project

Dataset
Other Related Research

Abstract

CsC(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.25 Å. There are a spread of Cs–F bond distances ranging from 3.17–3.40 Å. C is bonded in a tetrahedral geometry to two equivalent O and two F atoms. Both C–O bond lengths are 1.31 Å. There is one shorter (1.45 Å) and one longer (1.47 Å) C–F bond length. O is bonded in a single-bond geometry to three equivalent Cs and one C atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one C atom. In the second F site, F is bonded in a single-bond geometry to three equivalent Cs and one C atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-1213690

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cs-F-O; CsC(OF)2; crystal structure

OSTI Identifier:: 1685524

DOI:: https://doi.org/10.17188/1685524

Citation Formats


                    Materials Data on CsC(OF)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685524.

Copy to clipboard


                    Materials Data on CsC(OF)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685524

Copy to clipboard


                    2020.  
"Materials Data on CsC(OF)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685524.  https://www.osti.gov/servlets/purl/1685524. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1685524,

  title        = {Materials Data on CsC(OF)2 by Materials Project},

  
  abstractNote = {CsC(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.25 Å. There are a spread of Cs–F bond distances ranging from 3.17–3.40 Å. C is bonded in a tetrahedral geometry to two equivalent O and two F atoms. Both C–O bond lengths are 1.31 Å. There is one shorter (1.45 Å) and one longer (1.47 Å) C–F bond length. O is bonded in a single-bond geometry to three equivalent Cs and one C atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one C atom. In the second F site, F is bonded in a single-bond geometry to three equivalent Cs and one C atom.},

  doi          = {10.17188/1685524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1685524

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CsC by Materials Project

Dataset

CCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to five C atoms to form distorted edge-sharing CsC5 square pyramids. There are a spread of Cs–C bond distances ranging from 3.33–3.53 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to seven C atoms. There are a spread of Cs–C bond distances ranging from 3.31–3.59 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Cs and onemore »« less
Materials Data on CsCS(OF)3 by Materials Project

Dataset

CsCS(OF)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CsCS(OF)3 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.44 Å. The Cs–F bond length is 3.48 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalentmore »« less
Materials Data on Sr2Cu(OF)2 by Materials Project

Dataset

Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.66 Å. All Sr–F bond lengths are 2.50 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with twelve equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra,more »« less
Materials Data on Ce2C(NO)2 by Materials Project

Dataset

Ce2C(NO)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent O2- atoms. All Ce–N bond lengths are 2.69 Å. There are three shorter (2.34 Å) and one longer (2.36 Å) Ce–O bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one C4+ atom. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4more » tetrahedra.« less
Materials Data on Be(PN2)2 by Materials Project

Dataset

BeP2N4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with eight PN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.73–1.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with four PN4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. In the second P5+ site, P5+ is bondedmore »« less

Similar Records