Materials Data on Sb by Materials Project

doi:10.17188/1716887

Title: Materials Data on Sb 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:: Wed Mar 27 00:00:00 EDT 2019

Other Number(s):: mp-1236935

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; Sb; Sb

OSTI Identifier:: 1716887

DOI:: https://doi.org/10.17188/1716887

Citation Formats


                    The Materials Project. Materials Data on Sb by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1716887.

Copy to clipboard


                    The Materials Project. Materials Data on Sb by Materials Project.  United States.  doi:https://doi.org/10.17188/1716887

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Sb by Materials Project".  United States.  doi:https://doi.org/10.17188/1716887.  https://www.osti.gov/servlets/purl/1716887. Pub date:Wed Mar 27 00:00:00 EDT 2019

Copy to clipboard


                    
@article{osti_1716887,

  title        = {Materials Data on Sb 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          = {10.17188/1716887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Mar 27 00:00:00 EDT 2019},

  month        = {Wed Mar 27 00:00:00 EDT 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1716887

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Sb(PO3)4 by Materials Project

Dataset The Materials Project

Sb(PO3)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sb5+ is bonded to seven O2- atoms to form distorted SbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.13–2.40 Å. There are five inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P+4.75+ site, P+4.75+ ismore »« less
Materials Data on Sb(PO3)4 by Materials Project

Dataset The Materials Project

Sb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.18–2.47 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. Inmore »« less
Materials Data on Sb(PO3)4 by Materials Project

Dataset The Materials Project

Sb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.21–2.48 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. Theremore »« less
Materials Data on Sb(IF3)2 by Materials Project

Dataset The Materials Project

SbIF6I is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two SbIF6 clusters. In each SbIF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.67 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second Fmore »« less
Materials Data on Sb(MoS)2 by Materials Project

Dataset The Materials Project

Sb(MoS)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded in a 6-coordinate geometry to two equivalent Sb3- and four S2- atoms. Both Mo–Sb bond lengths are 2.91 Å. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded in a 3-coordinate geometry to three equivalent Sb3- and three equivalent S2- atoms. There are one shorter (2.88 Å) and two longer (2.92 Å) Mo–Sb bond lengths. There are two shorter (2.37 Å) and onemore »« less

Similar Records