Materials Data on ICl by Materials Project

doi:10.17188/1274168

Title: Materials Data on ICl by Materials Project

Dataset
Other Related Research

Abstract

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a water-like geometry to two I atoms.

Publication Date:: 2020-07-24

Other Number(s):: mp-567998

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-I; ICl; crystal structure

OSTI Identifier:: 1274168

DOI:: https://doi.org/10.17188/1274168

Citation Formats


                    Materials Data on ICl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274168.

Copy to clipboard


                    Materials Data on ICl by Materials Project.  United States.  doi:https://doi.org/10.17188/1274168

Copy to clipboard


                    2020.  
"Materials Data on ICl by Materials Project".  United States.  doi:https://doi.org/10.17188/1274168.  https://www.osti.gov/servlets/purl/1274168. Pub date:Fri Jul 24 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1274168,

  title        = {Materials Data on ICl by Materials Project},

  
  abstractNote = {ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a water-like geometry to two I atoms.},

  doi          = {10.17188/1274168},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1274168

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on ICl by Materials Project

Dataset

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight iodine monochloride molecules. I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.42 Å. Cl is bonded in a single-bond geometry to one I atom.
Materials Data on ICl by Materials Project

Dataset

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.42 Å) and one longer (2.78 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.56 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry tomore »« less
Materials Data on Ta(ICl)2 by Materials Project

Dataset

Ta(ICl)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta(ICl)2 ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded to four I1- and two equivalent Cl1- atoms to form distorted edge-sharing TaI4Cl2 octahedra. There are two shorter (2.78 Å) and two longer (2.92 Å) Ta–I bond lengths. Both Ta–Cl bond lengths are 2.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry tomore »« less
Materials Data on Rb2Cr(ICl)2 by Materials Project

Dataset

Rb2CrCl2I2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent I1- and four equivalent Cl1- atoms. There are four shorter (3.78 Å) and one longer (3.91 Å) Rb–I bond lengths. There are two shorter (3.49 Å) and two longer (3.50 Å) Rb–Cl bond lengths. Cr2+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CrI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–I bond lengths are 2.79 Å. There are two shorter (2.42 Å) and two longermore »« less
Materials Data on Na2Cu(ICl)2 by Materials Project

Dataset

Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four Cl1- atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.36 Å. All Na–Cl bond lengths are 2.67 Å. Cu2+ is bonded in a square co-planar geometry to four I1- atoms. All Cu–I bond lengths are 2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+more »« less

Similar Records