Materials Data on CsHS2(O3F)2 by Materials Project

doi:10.17188/1280331

Title: Materials Data on CsHS2(O3F)2 by Materials Project

Dataset
Other Related Research

Abstract

Cs(FO2SOH)OSO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to ten O2- and two equivalent F1- atoms to form distorted CsO10F2 cuboctahedra that share corners with eight equivalent SO3F tetrahedra, edges with four equivalent CsO10F2 cuboctahedra, and edges with two equivalent SO3F tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.57 Å. Both Cs–F bond lengths are 3.31 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with four equivalent CsO10F2 cuboctahedra and an edgeedge with one CsO10F2 cuboctahedra. There is two shorter (1.44 Å) and one longer (1.50 Å) S–O bond length. The S–F bond length is 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+,more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-643586

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; CsHS2(O3F)2; Cs-F-H-O-S

OSTI Identifier:: 1280331

DOI:: https://doi.org/10.17188/1280331

Citation Formats


                    The Materials Project. Materials Data on CsHS2(O3F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280331.

Copy to clipboard


                    The Materials Project. Materials Data on CsHS2(O3F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280331

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CsHS2(O3F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280331.  https://www.osti.gov/servlets/purl/1280331. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1280331,

  title        = {Materials Data on CsHS2(O3F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs(FO2SOH)OSO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to ten O2- and two equivalent F1- atoms to form distorted CsO10F2 cuboctahedra that share corners with eight equivalent SO3F tetrahedra, edges with four equivalent CsO10F2 cuboctahedra, and edges with two equivalent SO3F tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.57 Å. Both Cs–F bond lengths are 3.31 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with four equivalent CsO10F2 cuboctahedra and an edgeedge with one CsO10F2 cuboctahedra. There is two shorter (1.44 Å) and one longer (1.50 Å) S–O bond length. The S–F bond length is 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.},

  doi          = {10.17188/1280331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1280331

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ba2CoC2(O3F)2 (SG:61) 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 BaPb2C2(O3F)2 by Materials Project

Dataset The Materials Project

BaPb2C2(O3F)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three BaPb2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.91 Å. All Ba–F bond lengths are 3.08 Å. Pb2+ is bonded in a distorted single-bond geometry to six equivalent O2- and one F1- atom. All Pb–O bond lengths are 2.67 Å. The Pb–F bond length is 2.24 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. Allmore »« less
Materials Data on K2CS2(O3F)2 by Materials Project

Dataset The Materials Project

K2CS2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.71–3.09 Å. The K–F bond length is 3.14 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.69–2.95 Å. The K–F bond length is 3.24 Å. C4+ is bonded in a water-likemore »« less
Materials Data on BaCa2C2(O3F)2 by Materials Project

Dataset The Materials Project

BaCa2C2(O3F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to six O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Ba–O bond lengths. There are two shorter (2.81 Å) and two longer (2.91 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.52 Å. Both Ca–F bond lengths are 2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2-more »« less
Materials Data on K3P2H(O3F)2 by Materials Project

Dataset The Materials Project

K3P2H(O3F)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+, six O2-, and four F1- atoms. Both K–H bond lengths are 2.95 Å. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. There are a spread of K–F bond distances ranging from 3.10–3.33 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging frommore »« less

Similar Records