Materials Data on Ba5(GaS4)2 by Materials Project

doi:10.17188/1202382

Title: Materials Data on Ba5(GaS4)2 by Materials Project

Dataset
Other Related Research

Abstract

Ba5(GaS4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.49–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.70 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.02–3.76 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.27–2.37 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-28252

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; Ba5(GaS4)2; Ba-Ga-S

OSTI Identifier:: 1202382

DOI:: https://doi.org/10.17188/1202382

Citation Formats


                    The Materials Project. Materials Data on Ba5(GaS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202382.

Copy to clipboard


                    The Materials Project. Materials Data on Ba5(GaS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202382

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba5(GaS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202382.  https://www.osti.gov/servlets/purl/1202382. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1202382,

  title        = {Materials Data on Ba5(GaS4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5(GaS4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.49–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.70 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.02–3.76 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.27–2.37 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom.},

  doi          = {10.17188/1202382},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1202382

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ba5(SiN3)2 by Materials Project

Dataset The Materials Project

Ba5Si2N6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.64–2.76 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging frommore »« less
Materials Data on Ba5(RuO5)2 by Materials Project

Dataset The Materials Project

Ba5Ru2O10 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.61 Å) and three longer (2.88 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+more »« less
Materials Data on Ba5(TiN3)2 by Materials Project

Dataset The Materials Project

Ba5(TiN3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging frommore »« less
Materials Data on Ba5(Ga3O7)2 by Materials Project

Dataset The Materials Project

Ba5(Ga3O7)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.85 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging frommore »« less
Materials Data on Ba5(InSb3)2 by Materials Project

Dataset The Materials Project

Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with nine BaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.58–3.84 Å.more »« less

Similar Records