Materials Data on TiS4(NCl)5 by Materials Project

doi:10.17188/1267865

Title: Materials Data on TiS4(NCl)5 by Materials Project

Dataset
Other Related Research

Abstract

TiCl5N5S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N5S4 clusters and two TiCl5 clusters. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded inmore »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-554353

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; Cl-N-S-Ti; TiS4(NCl)5; crystal structure

OSTI Identifier:: 1267865

DOI:: https://doi.org/10.17188/1267865

Citation Formats


                    Materials Data on TiS4(NCl)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267865.

Copy to clipboard


                    Materials Data on TiS4(NCl)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267865

Copy to clipboard


                    2020.  
"Materials Data on TiS4(NCl)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267865.  https://www.osti.gov/servlets/purl/1267865. Pub date:Wed Jul 15 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1267865,

  title        = {Materials Data on TiS4(NCl)5 by Materials Project},

  
  abstractNote = {TiCl5N5S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N5S4 clusters and two TiCl5 clusters. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In each TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.27–2.49 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.},

  doi          = {10.17188/1267865},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1267865

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on IrPt(NCl)5 by Materials Project

Dataset

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 CoH15Pd(NCl)5 by Materials Project

Dataset

PdCl4CoN5H15Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ac1l8io8 molecules and four CoN5H15Cl clusters. In each CoN5H15Cl cluster, Co3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Co–N bond distances ranging from 1.97–1.99 Å. The Co–Cl bond length is 2.27 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- ismore »« less
Materials Data on NaTi5(NCl)5 by Materials Project

Dataset

NaTi5(NCl)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with eight TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with two TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Na–Cl bond distances ranging from 2.81–3.02 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share cornersmore »« less
Materials Data on SeS5(NCl)5 by Materials Project

Dataset

N4S5NSeCl5 is TlF-II structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four N4S5 clusters and four NSeCl5 clusters. In each N4S5 cluster, there are two inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length.more »« less
Materials Data on CrPt(NCl)5 by Materials Project

Dataset

CrPt(NCl)5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CrPt(NCl)5 clusters. Cr6+ is bonded in a 2-coordinate geometry to four N+1.40- and one Cl1- atom. There is two shorter (1.61 Å) and two longer (2.29 Å) Cr–N bond length. The Cr–Cl bond length is 2.16 Å. Pt6+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Pt–Cl bond lengths. There are three inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in amore »« less

Similar Records