Materials Data on KNd(SO4)2 (SG:2) by Materials Project

doi:10.17188/1311147

Title: Materials Data on KNd(SO4)2 (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:: Thu Feb 04 00:00:00 EST 2016

Other Number(s):: mp-865975

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; K1 Nd1 O8 S2; K-Nd-O-S; ; electronic bandstructure

OSTI Identifier:: 1311147

DOI:: https://doi.org/10.17188/1311147

Citation Formats


                    The Materials Project. Materials Data on KNd(SO4)2 (SG:2) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1311147.

Copy to clipboard


                    The Materials Project. Materials Data on KNd(SO4)2 (SG:2) by Materials Project.  United States.  doi:https://doi.org/10.17188/1311147

Copy to clipboard


                    The Materials Project. 2016.  
"Materials Data on KNd(SO4)2 (SG:2) by Materials Project".  United States.  doi:https://doi.org/10.17188/1311147.  https://www.osti.gov/servlets/purl/1311147. Pub date:Thu Feb 04 00:00:00 EST 2016

Copy to clipboard


                    
@article{osti_1311147,

  title        = {Materials Data on KNd(SO4)2 (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          = {10.17188/1311147},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Feb 04 00:00:00 EST 2016},

  month        = {Thu Feb 04 00:00:00 EST 2016}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1311147

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on KNd(SO4)2 by Materials Project

Dataset The Materials Project

KNd(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S6+ site, S6+ is bondedmore »« less
Materials Data on KNd(SO4)2 by Materials Project

Dataset The Materials Project

KNd(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.27 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.63 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+more »« less
Materials Data on KNd(WO4)2 (SG:12) 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 NaFe2H3(SO4)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 KFe(SO4)2 (SG:12) 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