Materials Data on InAg(PS3)2 by Materials Project

doi:10.17188/1198873

Title: Materials Data on InAg(PS3)2 by Materials Project

Dataset
Other Related Research

Abstract

AgInP2S6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two AgInP2S6 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share edges with three equivalent InS6 octahedra. All Ag–S bond lengths are 2.80 Å. In1+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share edges with three equivalent AgS6 octahedra. All In–S bond lengths are 2.69 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. S2- is bonded in a 3-coordinate geometry to one Ag1+, one In1+, and one P5+ atom.

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-22661

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ag-In-P-S; InAg(PS3)2; crystal structure

OSTI Identifier:: 1198873

DOI:: https://doi.org/10.17188/1198873

Citation Formats


                    Materials Data on InAg(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198873.

Copy to clipboard


                    Materials Data on InAg(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198873

Copy to clipboard


                    2020.  
"Materials Data on InAg(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198873.  https://www.osti.gov/servlets/purl/1198873. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1198873,

  title        = {Materials Data on InAg(PS3)2 by Materials Project},

  
  abstractNote = {AgInP2S6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two AgInP2S6 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share edges with three equivalent InS6 octahedra. All Ag–S bond lengths are 2.80 Å. In1+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share edges with three equivalent AgS6 octahedra. All In–S bond lengths are 2.69 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. S2- is bonded in a 3-coordinate geometry to one Ag1+, one In1+, and one P5+ atom.},

  doi          = {10.17188/1198873},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1198873

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on InAg(PSe3)2 by Materials Project

Dataset

AgIn(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two AgIn(PSe3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share edges with three equivalent InSe6 octahedra. All Ag–Se bond lengths are 2.91 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All In–Se bond lengths are 2.81 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2-more »« less
Materials Data on InAg(MoO4)2 by Materials Project

Dataset

AgIn(MoO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent AgO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–O bond distances ranging from 1.85–2.09 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with six InO6 octahedra and edges with two equivalent MoO6more »« less
Materials Data on InAg(WO4)2 by Materials Project

Dataset

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 InAg by Materials Project

Dataset

AgIn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ag–In bond lengths are 3.04 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.
Materials Data on Ni(PS3)2 by Materials Project

Dataset

Ni(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(PS3)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six S2- atoms. All Ni–S bond lengths are 2.36 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom. In the second S2- site, S2-more »« less

Similar Records