Materials Data on AgH6C4(NO)2 by Materials Project

doi:10.17188/1285327

Title: Materials Data on AgH6C4(NO)2 by Materials Project

Dataset
Other Related Research

Abstract

AgC4H6(NO)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two equivalent N3- and four O2- atoms to form AgN2O4 octahedra that share corners with six CH2N2 tetrahedra. Both Ag–N bond lengths are 2.57 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ag–N bond lengths are 2.49 Å. There are two shorter (2.54 Å) and two longer (2.77 Å) Ag–O bond lengths. There are five inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one AgN2O4 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C+0.75+ site, C+0.75+ is bonded to two equivalent N3- and two equivalent H1+ atoms to form corner-sharing CH2N2 tetrahedra. Both C–N bond lengths are 1.49 Å. Both C–H bond lengthsmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-698351

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; AgH6C4(NO)2; Ag-C-H-N-O

OSTI Identifier:: 1285327

DOI:: https://doi.org/10.17188/1285327

Citation Formats


                    The Materials Project. Materials Data on AgH6C4(NO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285327.

Copy to clipboard


                    The Materials Project. Materials Data on AgH6C4(NO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285327

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on AgH6C4(NO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285327.  https://www.osti.gov/servlets/purl/1285327. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1285327,

  title        = {Materials Data on AgH6C4(NO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgC4H6(NO)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two equivalent N3- and four O2- atoms to form AgN2O4 octahedra that share corners with six CH2N2 tetrahedra. Both Ag–N bond lengths are 2.57 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ag–N bond lengths are 2.49 Å. There are two shorter (2.54 Å) and two longer (2.77 Å) Ag–O bond lengths. There are five inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one AgN2O4 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C+0.75+ site, C+0.75+ is bonded to two equivalent N3- and two equivalent H1+ atoms to form corner-sharing CH2N2 tetrahedra. Both C–N bond lengths are 1.49 Å. Both C–H bond lengths are 1.10 Å. In the third C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C+0.75+ site, C+0.75+ is bonded to two equivalent N3- and two equivalent H1+ atoms to form CH2N2 tetrahedra that share corners with two equivalent AgN2O4 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+0.75+ site, C+0.75+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one AgN2O4 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three C+0.75+ atoms. In the second N3- site, N3- is bonded to one Ag1+ and three C+0.75+ atoms to form distorted corner-sharing NAgC3 tetrahedra. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one C+0.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one C+0.75+ atom.},

  doi          = {10.17188/1285327},

  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/10.17188/1285327

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SrCo2(PO4)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 Na2Co(Si2O5)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 SrNi2(PO4)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 FeH44C12(N5O8)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 Li2Mn3(P2O7)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

Similar Records