Materials Data on AgS8N9(ClO6)2 by Materials Project

doi:10.17188/1678085

Title: Materials Data on AgS8N9(ClO6)2 by Materials Project

Dataset
Other Related Research

Abstract

(NAgN)2N2(NS2)4(N2S2O6Cl)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonia molecules, eight N2S2O6Cl clusters, four NAgN clusters, and eight NS2 clusters. In each N2S2O6Cl cluster, N+4.56+ is bonded in a distorted bent 150 degrees geometry to one S2- and one Cl1- atom. The N–S bond length is 1.80 Å. The N–Cl bond length is 1.55 Å. S2- is bonded in a distorted tetrahedral geometry to one N+4.56+ and three O2- atoms. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent N+4.56+ atoms. In each NAgN cluster, Ag1+ is bonded in a linear geometry to two equivalent N+4.56+ atoms. Both Ag–N bond lengths are 2.09 Å. N+4.56+ is bonded in a single-bond geometry to one Ag1+ atom. In each NS2 cluster, N+4.56+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1183030

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; AgS8N9(ClO6)2; Ag-Cl-N-O-S

OSTI Identifier:: 1678085

DOI:: https://doi.org/10.17188/1678085

Citation Formats


                    The Materials Project. Materials Data on AgS8N9(ClO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678085.

Copy to clipboard


                    The Materials Project. Materials Data on AgS8N9(ClO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678085

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on AgS8N9(ClO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678085.  https://www.osti.gov/servlets/purl/1678085. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1678085,

  title        = {Materials Data on AgS8N9(ClO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NAgN)2N2(NS2)4(N2S2O6Cl)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonia molecules, eight N2S2O6Cl clusters, four NAgN clusters, and eight NS2 clusters. In each N2S2O6Cl cluster, N+4.56+ is bonded in a distorted bent 150 degrees geometry to one S2- and one Cl1- atom. The N–S bond length is 1.80 Å. The N–Cl bond length is 1.55 Å. S2- is bonded in a distorted tetrahedral geometry to one N+4.56+ and three O2- atoms. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent N+4.56+ atoms. In each NAgN cluster, Ag1+ is bonded in a linear geometry to two equivalent N+4.56+ atoms. Both Ag–N bond lengths are 2.09 Å. N+4.56+ is bonded in a single-bond geometry to one Ag1+ atom. In each NS2 cluster, N+4.56+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.50 Å. S2- is bonded in a distorted single-bond geometry to one N+4.56+ atom.},

  doi          = {10.17188/1678085},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1678085

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Co5Se4(ClO6)2 (SG: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 K3H8RhC4(ClO6)2 by Materials Project

Dataset The Materials Project

K3RhC4H8(O6Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.09 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. Both K–Cl bond lengths are 3.39 Å. Rh3+ is bonded in an octahedral geometry to four equivalent O2- and twomore »« less
Materials Data on NiH12(ClO6)2 by Materials Project

Dataset The Materials Project

NiO6(H2O)6Cl2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, twenty-four water molecules, and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in a hexagonal planar geometry to six equivalent O atoms. All Ni–O bond lengths are 1.79 Å. O is bonded in a distorted single-bond geometry to one Ni atom.
Materials Data on MgH24C6N12(ClO6)2 by Materials Project

Dataset The Materials Project

MgC6H24(N2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ClO3 clusters and two MgC6H24(N2O)6 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51more »« less
Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project

Dataset The Materials Project

Ba6Ru2Pt(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra,more »« less

Similar Records