Materials Data on SbP(Cl2F3)2 by Materials Project

doi:10.17188/1270793

Title: Materials Data on SbP(Cl2F3)2 by Materials Project

Dataset
Other Related Research

Abstract

SbF6PCl4 is beta-prime cadmium gold structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.92 Å) and one longer (1.93 Å) Sb–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-559301

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; SbP(Cl2F3)2; Cl-F-P-Sb

OSTI Identifier:: 1270793

DOI:: https://doi.org/10.17188/1270793

Citation Formats


                    The Materials Project. Materials Data on SbP(Cl2F3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270793.

Copy to clipboard


                    The Materials Project. Materials Data on SbP(Cl2F3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270793

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on SbP(Cl2F3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270793.  https://www.osti.gov/servlets/purl/1270793. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1270793,

  title        = {Materials Data on SbP(Cl2F3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbF6PCl4 is beta-prime cadmium gold structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.92 Å) and one longer (1.93 Å) Sb–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.},

  doi          = {10.17188/1270793},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1270793

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SbP(OF3)2 by Materials Project

Dataset The Materials Project

SbP(OF3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SbP(OF3)2 cluster. Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share corners with two equivalent PO2F2 tetrahedra. Both Sb–O bond lengths are 2.06 Å. There is three shorter (1.89 Å) and one longer (1.91 Å) Sb–F bond length. P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is one shorter (1.51 Å) and one longermore »« less
Materials Data on SbP(Cl3O)2 by Materials Project

Dataset The Materials Project

SbP(OCl3)2 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbP(OCl3)2 clusters. Sb5+ is bonded to two O2- and four Cl1- atoms to form SbCl4O2 octahedra that share corners with two equivalent PCl2O2 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sb–O bond lengths. There are one shorter (2.35 Å) and three longer (2.36 Å) Sb–Cl bond lengths. P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent SbCl4O2 octahedra. The corner-sharing octahedra tilt anglesmore »« less
Materials Data on SrCo2(PO4)2 (SG:2) 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 Na2Co(Si2O5)2 (SG:2) 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 SrNi2(PO4)2 (SG:2) 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

Similar Records