Materials Data on SbSe(IF2)3 by Materials Project

doi:10.17188/1270127

Title: Materials Data on SbSe(IF2)3 by Materials Project

Dataset
Other Related Research

Abstract

SbSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.88–3.82 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.80 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Se4+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.30–3.62 Å. There are six 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+ and one I1- atom. In the third F1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-558026

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; SbSe(IF2)3; F-I-Sb-Se

OSTI Identifier:: 1270127

DOI:: https://doi.org/10.17188/1270127

Citation Formats


                    The Materials Project. Materials Data on SbSe(IF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270127.

Copy to clipboard


                    The Materials Project. Materials Data on SbSe(IF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270127

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on SbSe(IF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270127.  https://www.osti.gov/servlets/purl/1270127. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1270127,

  title        = {Materials Data on SbSe(IF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.88–3.82 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.80 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Se4+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.30–3.62 Å. There are six 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+ and one I1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and four I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms.},

  doi          = {10.17188/1270127},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1270127

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on As(IF2)3 by Materials Project

Dataset The Materials Project

As(IF3)2I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two As(IF3)2 clusters. In each As(IF3)2 cluster, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent I1+ sites. In the first I1+ site, I1+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length is 2.66 Å. In the second I1+ site, I1+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length ismore »« less
Materials Data on SbTe(IF2)3 by Materials Project

Dataset The Materials Project

SbTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.88 Å) and one longer (2.95 Å)more »« less
Materials Data on TeAs(IF2)3 by Materials Project

Dataset The Materials Project

AsTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.92 Å) and one longer (2.93 Å)more »« less
Materials Data on AsSe(IF2)3 by Materials Project

Dataset The Materials Project

AsSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 3.38–3.77 Å. In themore »« less
Materials Data on SbSe(BrF2)3 by Materials Project

Dataset The Materials Project

SbSe(BrF2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with three equivalent SeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. Se2- is bonded to three Br1+ and three F1- atoms to form distorted SeBr3F3 octahedra that share corners with three equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. All Se–Br bond lengths are 2.32 Å. There are a spread of Se–F bond distances ranging from 2.80–2.91more »« less

Similar Records