Materials Data on Ca(InN)2 by Materials Project

doi:10.17188/1734256

Title: Materials Data on Ca(InN)2 by Materials Project

Dataset
Other Related Research

Abstract

Ca(InN)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca(InN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.51 Å. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. All In–N bond lengths are 2.28 Å. N3- is bonded to three equivalent Ca2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing NCa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1029479

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; Ca(InN)2; Ca-In-N

OSTI Identifier:: 1734256

DOI:: https://doi.org/10.17188/1734256

Citation Formats


                    The Materials Project. Materials Data on Ca(InN)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734256.

Copy to clipboard


                    The Materials Project. Materials Data on Ca(InN)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734256

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca(InN)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734256.  https://www.osti.gov/servlets/purl/1734256. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1734256,

  title        = {Materials Data on Ca(InN)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(InN)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca(InN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.51 Å. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. All In–N bond lengths are 2.28 Å. N3- is bonded to three equivalent Ca2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing NCa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1734256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1734256

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mg(InN)2 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 Ca(NiS2)2 (SG:2) 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 InN by Materials Project

Dataset The Materials Project

InN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent N3- atoms to form corner-sharing InN4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.20 Å) In–N bond lengths. N3- is bonded to four equivalent In3+ atoms to form corner-sharing NIn4 tetrahedra.
Materials Data on InN by Materials Project

Dataset The Materials Project

InN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. In3+ is bonded to four equivalent N3- atoms to form corner-sharing InN4 tetrahedra. All In–N bond lengths are 2.19 Å. N3- is bonded to four equivalent In3+ atoms to form corner-sharing NIn4 tetrahedra.
Materials Data on InN by Materials Project

Dataset The Materials Project

InN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In3+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing InN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–N bond lengths are 2.35 Å. N3- is bonded to six equivalent In3+ atoms to form a mixture of corner and edge-sharing NIn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Similar Records