Materials Data on CdFe(PS3)2 by Materials Project

doi:10.17188/1707972

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

Dataset
Other Related Research

Abstract

FeCd(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one FeCd(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with three equivalent CdS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.46–2.61 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share edges with three equivalent FeS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Cd2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+, one Cd2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Cd2+, and one P4+ atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-1226823

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; Cd-Fe-P-S; CdFe(PS3)2; crystal structure

OSTI Identifier:: 1707972

DOI:: https://doi.org/10.17188/1707972

Citation Formats


                    Materials Data on CdFe(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707972.

Copy to clipboard


                    Materials Data on CdFe(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707972

Copy to clipboard


                    2020.  
"Materials Data on CdFe(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707972.  https://www.osti.gov/servlets/purl/1707972. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1707972,

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

  
  abstractNote = {FeCd(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one FeCd(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with three equivalent CdS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.46–2.61 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share edges with three equivalent FeS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Cd2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+, one Cd2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Cd2+, and one P4+ atom.},

  doi          = {10.17188/1707972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1707972

Save / Share:

Export Metadata

Save to My Library

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

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
Materials Data on Fe(PS3)2 by Materials Project

Dataset

Fe(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Fe(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.28–2.40 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.06 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 Fe2+ and one P5+ atom. Inmore »« less
Materials Data on InAg(PS3)2 by Materials Project

Dataset

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-more »« less
Materials Data on NaYb(PS3)2 by Materials Project

Dataset

NaYbP2S6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.91–3.03 Å. Yb3+ is bonded to seven S2- atoms to form distorted edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.87–2.98 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.95–1.97 Å. In the second P4+more »« less
Materials Data on Ti(PS3)2 by Materials Project

Dataset

TiP2S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to onemore »« less

Similar Records