Materials Data on CoNi(PS3)2 by Materials Project

doi:10.17188/1757584

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

Dataset
Other Related Research

Abstract

CoNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CoNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Co–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent CoS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1226098

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; CoNi(PS3)2; Co-Ni-P-S

OSTI Identifier:: 1757584

DOI:: https://doi.org/10.17188/1757584

Citation Formats


                    The Materials Project. Materials Data on CoNi(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757584.

Copy to clipboard


                    The Materials Project. Materials Data on CoNi(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757584

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CoNi(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757584.  https://www.osti.gov/servlets/purl/1757584. Pub date:Thu Sep 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1757584,

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

  author       = {The Materials Project},

  abstractNote = {CoNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CoNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Co–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent CoS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom.},

  doi          = {10.17188/1757584},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1757584

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CoNi(PO4)2 (SG:11) 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 SmY(CoNi)2 by Materials Project

Dataset The Materials Project

SmY(CoNi)2 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Y, six equivalent Co, and six equivalent Ni atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Sm–Y bond lengths. There are four shorter (3.00 Å) and two longer (3.02 Å) Sm–Co bond lengths. There are four shorter (2.96 Å) and two longer (3.05 Å) Sm–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four equivalent Sm, six equivalent Co, and six equivalent Ni atoms. All Y–Co bondmore »« less
Materials Data on CoNi(AsS)2 by Materials Project

Dataset The Materials Project

CoNi(AsS)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to three As and three S2- atoms to form CoAs3S3 octahedra that share corners with four equivalent CoAs3S3 octahedra, corners with eight equivalent NiAs3S3 octahedra, corners with three AsCoNi2S tetrahedra, and corners with three SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Co–As bond distances ranging from 2.34–2.37 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Co–S bond lengths. Ni2+ is bonded to three As and three S2- atoms to form NiAs3S3 octahedra thatmore »« less
Materials Data on CoNi(SbS)2 by Materials Project

Dataset The Materials Project

CoNi(SbS)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to three Sb and three S2- atoms to form CoSb3S3 octahedra that share corners with four equivalent CoSb3S3 octahedra, corners with eight equivalent NiSb3S3 octahedra, and a cornercorner with one SCoNi2Sb trigonal pyramid. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Co–Sb bond distances ranging from 2.50–2.53 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Co–S bond lengths. Ni2+ is bonded to three Sb and three S2- atoms to form distorted NiSb3S3 octahedra that share cornersmore »« less
Materials Data on Sn(PS3)2 by Materials Project

Dataset The Materials Project

SnP2S6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three SnP2S6 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in an octahedral geometry to six S2- atoms. All Sn–S bond lengths are 2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. Theremore »« less

Similar Records