Materials Data on Na9Cr2(H9O7)3 (SG:2) by Materials Project

doi:10.17188/1309946

Title: Materials Data on Na9Cr2(H9O7)3 (SG:2) 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:: 2016-02-04

Other Number(s):: mp-863862

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; Cr2 H27 Na9 O21; Cr-H-Na-O; ICSD-411061

OSTI Identifier:: 1309946

DOI:: https://doi.org/10.17188/1309946

Citation Formats


                    The Materials Project. Materials Data on Na9Cr2(H9O7)3 (SG:2) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1309946.

Copy to clipboard


                    The Materials Project. Materials Data on Na9Cr2(H9O7)3 (SG:2) by Materials Project.  United States.  doi:https://doi.org/10.17188/1309946

Copy to clipboard


                    The Materials Project. 2016.  
"Materials Data on Na9Cr2(H9O7)3 (SG:2) by Materials Project".  United States.  doi:https://doi.org/10.17188/1309946.  https://www.osti.gov/servlets/purl/1309946. Pub date:Thu Feb 04 00:00:00 EST 2016

Copy to clipboard


                    
@article{osti_1309946,

  title        = {Materials Data on Na9Cr2(H9O7)3 (SG:2) 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          = {10.17188/1309946},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {2}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1309946

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li9Cr2(H9O7)3 (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 Li9Cr2(H9O7)3 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 Na9Cr2(H9O7)3 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 Na9Al2(H9O7)3 by Materials Project

Dataset The Materials Project

Na9Al2(H9O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging frommore »« less
Materials Data on Na5P5(H9O7)2 by Materials Project

Dataset The Materials Project

Na5P5(H9O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PH2O2 tetrahedra, edges with two NaO6 octahedra, and faces with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with five PH2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and facesmore »« less

Similar Records