Materials Data on MgSiN2 by Materials Project

doi:10.17188/1207225

Title: Materials Data on MgSiN2 by Materials Project

Dataset
Other Related Research

Abstract

MgSiN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.14 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMg2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-3677

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; MgSiN2; Mg-N-Si

OSTI Identifier:: 1207225

DOI:: https://doi.org/10.17188/1207225

Citation Formats


                    The Materials Project. Materials Data on MgSiN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207225.

Copy to clipboard


                    The Materials Project. Materials Data on MgSiN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207225

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on MgSiN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207225.  https://www.osti.gov/servlets/purl/1207225. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1207225,

  title        = {Materials Data on MgSiN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgSiN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.14 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMg2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.},

  doi          = {10.17188/1207225},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1207225

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgSiN2 by Materials Project

Dataset The Materials Project

MgSiN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. All Mg–N bond lengths are 2.11 Å. Si4+ is bonded to four equivalent N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. All Si–N bond lengths are 1.76 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2more » tetrahedra.« less
Materials Data on MgSiN2 by Materials Project

Dataset The Materials Project

MgSiN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with six equivalent SiN6 octahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent SiN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–N bond lengths are 2.17 Å. Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent SiN6 octahedra. The corner-sharing octahedral tiltmore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less

Similar Records