Materials Data on CoH9C6(S2O)3 (SG:14) by Materials Project

doi:10.17188/1268333

Title: Materials Data on CoH9C6(S2O)3 (SG:14) 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:: Thu Feb 11 00:00:00 EST 2016

Other Number(s):: mp-600510

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 Co1 H9 O3 S6; C-Co-H-O-S; ICSD-110004

OSTI Identifier:: 1268333

DOI:: https://doi.org/10.17188/1268333

Citation Formats


                    The Materials Project. Materials Data on CoH9C6(S2O)3 (SG:14) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1268333.

Copy to clipboard


                    The Materials Project. Materials Data on CoH9C6(S2O)3 (SG:14) by Materials Project.  United States.  doi:https://doi.org/10.17188/1268333

Copy to clipboard


                    The Materials Project. 2016.  
"Materials Data on CoH9C6(S2O)3 (SG:14) by Materials Project".  United States.  doi:https://doi.org/10.17188/1268333.  https://www.osti.gov/servlets/purl/1268333. Pub date:Thu Feb 11 00:00:00 EST 2016

Copy to clipboard


                    
@article{osti_1268333,

  title        = {Materials Data on CoH9C6(S2O)3 (SG:14) 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          = {10.17188/1268333},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Feb 11 00:00:00 EST 2016},

  month        = {Thu Feb 11 00:00:00 EST 2016}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1268333

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CrH9C6(S2O)3 (SG:14) 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 P4(S2O)3 by Materials Project

Dataset The Materials Project

P4(S2O)3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two P4(S2O)3 clusters. there are three inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to two S2- and two O2- atoms to form distorted corner-sharing PS2O2 tetrahedra. There is one shorter (1.89 Å) and one longer (2.09 Å) P–S bond length. Both P–O bond lengths are 1.64 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.14 Å. In the third P+4.50+ site, P+4.50+ is bonded to twomore »« less
Materials Data on CoH9C6(S2O)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 La4As2(S2O)3 by Materials Project

Dataset The Materials Project

La4As2(S2O)3 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.03–3.20 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.07–3.22 Å. There are a spread ofmore »« less
Materials Data on CrH9C6(S2O)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

Similar Records