Materials Data on AsS3(NF3)2 by Materials Project

doi:10.17188/1271234

Title: Materials Data on AsS3(NF3)2 by Materials Project

Dataset
Other Related Research

Abstract

N2S3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N2S3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2S3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N5+ site, N5+more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-560042

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; AsS3(NF3)2; As-F-N-S

OSTI Identifier:: 1271234

DOI:: https://doi.org/10.17188/1271234

Citation Formats


                    The Materials Project. Materials Data on AsS3(NF3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271234.

Copy to clipboard


                    The Materials Project. Materials Data on AsS3(NF3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271234

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on AsS3(NF3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271234.  https://www.osti.gov/servlets/purl/1271234. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1271234,

  title        = {Materials Data on AsS3(NF3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {N2S3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N2S3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2S3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.},

  doi          = {10.17188/1271234},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1271234

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on AsS3(NF3)2 by Materials Project

Dataset The Materials Project

N2S3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two N2S3 clusters. In each AsF6 cluster, As2+ 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. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometrymore »« less
Materials Data on K2Sn(AsS3)2 by Materials Project

Dataset The Materials Project

K2Sn(AsS3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.26 Å) and three longer (3.43 Å) K–S bond lengths. Sn2+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.61 Å. As4+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.28 Å. S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sn2+, and one As4+ atom.
Materials Data on Tl3Ag3(AsS3)2 by Materials Project

Dataset The Materials Project

Tl3Ag3As2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form distorted AgTlS4 tetrahedra that share a cornercorner with one STl4AgAs octahedra, a cornercorner with one AgTlS4 trigonal pyramid, an edgeedge with one AgTlS4 tetrahedra, and an edgeedge with one AgTlS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. The Ag–Tl bond length is 3.34 Å. There are a spread of Ag–S bond distances ranging from 2.57–2.76 Å. In the second Ag1+ site, Ag1+ ismore »« less
Materials Data on Tl2Sn(AsS3)2 by Materials Project

Dataset The Materials Project

Tl2Sn(AsS3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Tl1+ is bonded in a 3-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.22 Å) and three longer (3.57 Å) Tl–S bond lengths. Sn2+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.61 Å. As4+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.28 Å. S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Sn2+, and one As4+ atom.
Materials Data on SnH8(NF3)2 by Materials Project

Dataset The Materials Project

(NH4)2SnF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one tetrafluorostannane;dihydrofluoride molecule.

Similar Records