Materials Data on Na6Ca3MnC6(O9F)2 (SG:1) by Materials Project

doi:10.17188/1297947

Title: Materials Data on Na6Ca3MnC6(O9F)2 (SG:1) 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

Authors:: The Materials Project

Publication Date:: 2014-07-09

Other Number(s):: mp-767841

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; C6 Ca3 F2 Mn1 Na6 O18; C-Ca-F-Mn-Na-O; ; electronic bandstructure

OSTI Identifier:: 1297947

DOI:: https://doi.org/10.17188/1297947

Citation Formats


                    The Materials Project. Materials Data on Na6Ca3MnC6(O9F)2 (SG:1) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1297947.

Copy to clipboard


                    The Materials Project. Materials Data on Na6Ca3MnC6(O9F)2 (SG:1) by Materials Project.  United States.  doi:https://doi.org/10.17188/1297947

Copy to clipboard


                    The Materials Project. 2014.  
"Materials Data on Na6Ca3MnC6(O9F)2 (SG:1) by Materials Project".  United States.  doi:https://doi.org/10.17188/1297947.  https://www.osti.gov/servlets/purl/1297947. Pub date:Wed Jul 09 00:00:00 EDT 2014

Copy to clipboard


                    
@article{osti_1297947,

  title        = {Materials Data on Na6Ca3MnC6(O9F)2 (SG:1) by Materials Project},

  author       = {The 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          = {10.17188/1297947},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1297947

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li6Ca3MnC6(O9F)2 (SG:1) 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 Ba4NbP4(O9F)2 by Materials Project

Dataset The Materials Project

Ba4NbP4(O9F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to seven O and one F atom. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. The Ba–F bond length is 2.54 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O and one F atom. There are a spread of Ba–O bond distances ranging from 2.67–3.17 Å. The Ba–F bond length is 2.59 Å. Nb is bonded to six Omore »« less
Materials Data on Na6Ca3MnC6(O9F)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 Cu7Te6(O9F)2 by Materials Project

Dataset The Materials Project

Cu7Te6(O9F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spreadmore »« less
Materials Data on Li6Ca3MnC6(O9F)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