Materials Data on NaV2(SO)4 by Materials Project

doi:10.17188/1724988

Title: Materials Data on NaV2(SO)4 by Materials Project

Dataset
Other Related Research

Abstract

NaO2(VS2O)2 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one sodium hydroxide monohydrate molecule and one VS2O sheet oriented in the (0, 0, 1) direction. In the VS2O sheet, there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.35 Å) and four longer (2.43 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.41 Å) and four longer (2.50 Å) V–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to three V+3.50+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S site, S is bonded in a 1-coordinate geometry to three V+3.50+ atoms. O2- is bonded in a single-bond geometry to one S atom.

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1221103

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; NaV2(SO)4; Na-O-S-V

OSTI Identifier:: 1724988

DOI:: https://doi.org/10.17188/1724988

Citation Formats


                    The Materials Project. Materials Data on NaV2(SO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724988.

Copy to clipboard


                    The Materials Project. Materials Data on NaV2(SO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724988

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on NaV2(SO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724988.  https://www.osti.gov/servlets/purl/1724988. Pub date:Tue May 05 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1724988,

  title        = {Materials Data on NaV2(SO)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaO2(VS2O)2 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one sodium hydroxide monohydrate molecule and one VS2O sheet oriented in the (0, 0, 1) direction. In the VS2O sheet, there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.35 Å) and four longer (2.43 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.41 Å) and four longer (2.50 Å) V–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to three V+3.50+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S site, S is bonded in a 1-coordinate geometry to three V+3.50+ atoms. O2- is bonded in a single-bond geometry to one S atom.},

  doi          = {10.17188/1724988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1724988

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Sr4Mn2Cu3(SO)4 (SG:72) 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 K2NiC4(SO)4 by Materials Project

Dataset The Materials Project

K2NiC4(SO)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three S2- and five O2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.54 Å. There are a spread of K–O bond distances ranging from 2.75–2.85 Å. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. All Ni–S bond lengths are 2.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length ismore »« less
Materials Data on Sr4Mn2Cu3(SO)4 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 Sr4Mn2Cu3(SO)4 by Materials Project

Dataset The Materials Project

Sr4Mn2Cu3(SO)4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four O2- atoms. There are two shorter (3.10 Å) and two longer (3.12 Å) Sr–S bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–2.69 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and four O2- atoms. Both Mn–S bond lengths are 2.96 Å. There are two shorter (2.01 Å) and two longer (2.03 Å) Mn–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+more »« less
Materials Data on Ba3SrCo2Cu4(SO)4 by Materials Project

Dataset The Materials Project

Ba3SrCo2Cu4(SO)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.24 Å. All Ba–O bond lengths are 2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.24 Å. All Ba–O bond lengths are 2.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometrymore »« less

Similar Records