Materials Data on P2H24PtC12(IN3)2 by Materials Project

doi:10.17188/1681243

Title: Materials Data on P2H24PtC12(IN3)2 by Materials Project

Abstract

PtI2(PH12(C2N)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5-triaza-7-phosphaadamantane molecules and two platinum(ii) iodide molecules.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-05-02

Other Number(s):: mp-1198949

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; P2H24PtC12(IN3)2; C-H-I-N-P-Pt

OSTI Identifier:: 1681243

DOI:: 10.17188/1681243

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on P2H24PtC12(IN3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681243.

Copy to clipboard


                    Persson, Kristin, & Project, Materials. Materials Data on P2H24PtC12(IN3)2 by Materials Project.  United States.  doi:10.17188/1681243.

Copy to clipboard


                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on P2H24PtC12(IN3)2 by Materials Project".  United States.  doi:10.17188/1681243.  https://www.osti.gov/servlets/purl/1681243. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1681243,

  title        = {Materials Data on P2H24PtC12(IN3)2 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {PtI2(PH12(C2N)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5-triaza-7-phosphaadamantane molecules and two platinum(ii) iodide molecules.},

  doi          = {10.17188/1681243},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1681243

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Materials Data on In3(PO4)2 by Materials Project

Dataset Persson, Kristin ; Project, Materials

In3(PO4)2 crystallizes in the cubic I-43d space group. The structure is three-dimensional. In2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.51 Å) In–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent In2+ and one P5+ atom. In the second O2- site, O2- is bonded inmore »« less
Materials Data on Cu(IN3)2 by Materials Project

Dataset Persson, Kristin ; Project, Materials

CuI2N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent N atoms to form CuN6 octahedra that share faces with eight equivalent IN12 cuboctahedra. All Cu–N bond lengths are 1.86 Å. N is bonded in a single-bond geometry to one Cu2+ and four equivalent I1- atoms. All N–I bond lengths are 2.66 Å. I1- is bonded to twelve equivalent N atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, and faces with four equivalent CuN6 octahedra.
Materials Data on Ca(IN3)2 by Materials Project

Dataset Persson, Kristin ; Project, Materials

Ca(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.71 Å. N is bonded in a 4-coordinate geometry to four equivalent N and four equivalent I1- atoms. All N–N bond lengths are 1.71 Å. All N–I bond lengths are 3.17 Å. I1- is bonded in a 12-coordinate geometry to four equivalent Ca2+ and twelve equivalent N atoms.
Materials Data on In3(Co10B3)2 by Materials Project

Dataset Persson, Kristin ; Project, Materials

In3(Co10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to one In and three equivalent B atoms. The Co–In bond length is 2.53 Å. All Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to three In and two equivalent B atoms. There are one shorter (2.60 Å) and two longer (2.92 Å) Co–In bond lengths. Both Co–B bond lengths are 2.15 Å. There are two inequivalent In sites. Inmore »« less
Materials Data on Ru(IN3)2 by Materials Project

Dataset Persson, Kristin ; Project, Materials

Ru(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent N+0.33- atoms to form RuN6 octahedra that share faces with eight equivalent IN12 cuboctahedra. All Ru–N bond lengths are 1.96 Å. N+0.33- is bonded in a single-bond geometry to one Ru4+ and four equivalent I1- atoms. All N–I bond lengths are 2.74 Å. I1- is bonded to twelve equivalent N+0.33- atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, and faces with four equivalent RuN6 octahedra.

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)