Materials Data on CoH14C10(N4O)2 (SG:12) by Materials Project

doi:10.17188/1288132

Title: Materials Data on CoH14C10(N4O)2 (SG:12) by Materials Project

Dataset
Other Related Research

Abstract

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

Publication Date:: 2014-07-09

Other Number(s):: mp-743913

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; C-Co-H-N-O; C10 Co1 H14 N8 O2; ICSD-109797; crystal structure; electronic bandstructure

OSTI Identifier:: 1288132

DOI:: https://doi.org/10.17188/1288132

Citation Formats


                    Materials Data on CoH14C10(N4O)2 (SG:12) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1288132.

Copy to clipboard


                    Materials Data on CoH14C10(N4O)2 (SG:12) by Materials Project.  United States.  doi:https://doi.org/10.17188/1288132

Copy to clipboard


                    2014.  
"Materials Data on CoH14C10(N4O)2 (SG:12) by Materials Project".  United States.  doi:https://doi.org/10.17188/1288132.  https://www.osti.gov/servlets/purl/1288132. Pub date:Wed Jul 09 00:00:00 EDT 2014

Copy to clipboard


                    
@article{osti_1288132,

  title        = {Materials Data on CoH14C10(N4O)2 (SG:12) by Materials Project},

  
  abstractNote = {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},

  doi          = {10.17188/1288132},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1288132

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on NiH14C10(N4O)2 (SG:12) 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 K4H4WC8(N4O)2 by Materials Project

Dataset

W(K2C4N4H2O)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four tungsten molecules and one K2C4N4H2O framework. In the K2C4N4H2O framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.14 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.12 Å. Both K–O bond lengths are 2.77 Å. Inmore »« less
Materials Data on H10PtC(N4O)2 by Materials Project

Dataset

PtCH10(N4O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PtCH10(N4O)2 clusters. Pt6+ is bonded to four N2- and two O2- atoms to form PtN4O2 octahedra that share a cornercorner with one CH3N tetrahedra. There are three shorter (2.08 Å) and one longer (2.10 Å) Pt–N bond lengths. There are one shorter (2.05 Å) and one longer (2.06 Å) Pt–O bond lengths. C4+ is bonded to one N2- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one PtN4O2 octahedra. The corner-sharing octahedral tilt angles are 62°. The C–N bondmore »« less
Materials Data on MnH28C12Br2(N4O)2 by Materials Project

Dataset

MnC12H28Br2(N4O)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four MnC12H28Br2(N4O)2 clusters. Mn2+ is bonded to two N3-, two O2-, and two Br1- atoms to form MnBr2N2O2 octahedra that share corners with six CH2N2 tetrahedra. Both Mn–N bond lengths are 2.54 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Mn–O bond lengths. There are one shorter (2.64 Å) and one longer (2.65 Å) Mn–Br bond lengths. There are twelve inequivalent C sites. In the first C site, C is bonded to two N3-more »« less
Materials Data on MgB2H4C8(N4O)2 by Materials Project

Dataset

MgC4H4(N2O)2(B)2(CN)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight boron molecules, sixteen hydrogen cyanide molecules, and four MgC4H4(N2O)2 clusters. In each MgC4H4(N2O)2 cluster, Mg2+ is bonded in an octahedral geometry to four equivalent N3- and two equivalent O2- atoms. All Mg–N bond lengths are 2.18 Å. Both Mg–O bond lengths are 2.06 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a distorted linear geometry to one Mg2+ and one C2+ atom. H1+ is bonded in a single-bond geometrymore »« less

Similar Records