Materials Data on Nd4V5(Si2O11)2 (SG:12) by Materials Project

doi:10.17188/1278004

Title: Materials Data on Nd4V5(Si2O11)2 (SG:12) by Materials Project

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-619836

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Nd4 O22 Si4 V5; Nd-O-Si-V; ICSD-82726; electronic bandstructure

OSTI Identifier:: 1278004

DOI:: https://doi.org/10.17188/1278004

Citation Formats


                    The Materials Project. Materials Data on Nd4V5(Si2O11)2 (SG:12) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1278004.

Copy to clipboard


                    The Materials Project. Materials Data on Nd4V5(Si2O11)2 (SG:12) by Materials Project.  United States.  doi:https://doi.org/10.17188/1278004

Copy to clipboard


                    The Materials Project. 2014.  
"Materials Data on Nd4V5(Si2O11)2 (SG:12) by Materials Project".  United States.  doi:https://doi.org/10.17188/1278004.  https://www.osti.gov/servlets/purl/1278004. Pub date:Wed Jul 09 00:00:00 EDT 2014

Copy to clipboard


                    
@article{osti_1278004,

  title        = {Materials Data on Nd4V5(Si2O11)2 (SG:12) 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          = {10.17188/1278004},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1278004

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Materials Data on Pr4V5(Si2O11)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 La4Mn5(Si2O11)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 La4V5(Si2O11)2 by Materials Project

Dataset The Materials Project

La4V5(Si2O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.74 Å. There are four inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners withmore »« less
Materials Data on Sr4Ti5(Si2O11)2 by Materials Project

Dataset The Materials Project

Sr4Ti5(Si2O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners withmore »« less
Materials Data on La4Ti5(Si2O11)2 by Materials Project

Dataset The Materials Project

La4Ti5(Si2O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.73 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.72 Å. There are four inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners withmore »« less

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)