Materials Data on Zn(Br2N)2 by Materials Project

doi:10.17188/1654931

Title: Materials Data on Zn(Br2N)2 by Materials Project

Dataset
Other Related Research

Abstract

(ZnBr2)3ZnNBr3(BrN)7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-eight bromamine molecules, four ZnNBr3 clusters, and twelve zinc dibromide molecules. In each ZnNBr3 cluster, Zn2+ is bonded in a distorted bent 150 degrees geometry to three Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.23–3.35 Å. N1+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zn2+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: 2019-09-05

Other Number(s):: mp-1179163

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; Zn(Br2N)2; Br-N-Zn

OSTI Identifier:: 1654931

DOI:: https://doi.org/10.17188/1654931

Citation Formats


                    The Materials Project. Materials Data on Zn(Br2N)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1654931.

Copy to clipboard


                    The Materials Project. Materials Data on Zn(Br2N)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654931

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Zn(Br2N)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654931.  https://www.osti.gov/servlets/purl/1654931. Pub date:Thu Sep 05 00:00:00 EDT 2019

Copy to clipboard


                    
@article{osti_1654931,

  title        = {Materials Data on Zn(Br2N)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(ZnBr2)3ZnNBr3(BrN)7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-eight bromamine molecules, four ZnNBr3 clusters, and twelve zinc dibromide molecules. In each ZnNBr3 cluster, Zn2+ is bonded in a distorted bent 150 degrees geometry to three Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.23–3.35 Å. N1+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zn2+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom.},

  doi          = {10.17188/1654931},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {9}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1654931

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Zn(Br2N)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 SnH14C4(Br2N)2 by Materials Project

Dataset The Materials Project

SnC4H14(NBr2)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnC4H14(NBr2)2 clusters. Sn4+ is bonded to two equivalent N3- and four Br1- atoms to form SnBr4N2 octahedra that share corners with four CH3N tetrahedra. Both Sn–N bond lengths are 2.34 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sn–Br bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SnBr4N2 octahedra andmore »« less
Materials Data on MnH16C4(Br2N)2 by Materials Project

Dataset The Materials Project

(C2H5NH3)2MnBr4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and four tetrabromomanganese molecules.
Materials Data on ZnH16C4(Br2N)2 by Materials Project

Dataset The Materials Project

ZnBr4((CH3)2NH2)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and four ZnBr4 clusters. In each ZnBr4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bondedmore »« less
Materials Data on SnH46C18(Br2N)2 by Materials Project

Dataset The Materials Project

(C8NH20)2SnH6(CBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraethylammonium molecules and two SnH6(CBr2)2 clusters. In each SnH6(CBr2)2 cluster, Sn4+ is bonded in an octahedral geometry to two equivalent C+2.22- and four Br1- atoms. Both Sn–C bond lengths are 2.15 Å. All Sn–Br bond lengths are 2.83 Å. C+2.22- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.22- atom.more »« less

Similar Records