Materials Data on Ca5(SiN3)2 by Materials Project

doi:10.17188/1272764

Title: Materials Data on Ca5(SiN3)2 by Materials Project

Dataset
Other Related Research

Abstract

Ca5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.33–2.48 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.73–1.84 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+more »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-571333

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; Ca5(SiN3)2; Ca-N-Si

OSTI Identifier:: 1272764

DOI:: https://doi.org/10.17188/1272764

Citation Formats


                    The Materials Project. Materials Data on Ca5(SiN3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272764.

Copy to clipboard


                    The Materials Project. Materials Data on Ca5(SiN3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272764

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca5(SiN3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272764.  https://www.osti.gov/servlets/purl/1272764. Pub date:Fri Jul 24 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1272764,

  title        = {Materials Data on Ca5(SiN3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.33–2.48 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.73–1.84 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted face and edge-sharing NCa5Si octahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1272764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1272764

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca5(SiN3)2 by Materials Project

Dataset The Materials Project

Ca5(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four SiN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three equivalent CaN6 octahedra, edges with two SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.36–2.83 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that sharemore »« less
Materials Data on Ba5(SiN3)2 by Materials Project

Dataset The Materials Project

Ba5Si2N6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.64–2.76 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging frommore »« less
Materials Data on Li4Ca3(SiN3)2 by Materials Project

Dataset The Materials Project

Li4Ca3(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with three equivalent LiN4 tetrahedra, corners with three equivalent SiN4 tetrahedra, an edgeedge with one CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–85°. There are a spread of Li–N bond distances ranging from 1.98–2.27 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinatemore »« less
Materials Data on Ba4Mg(SiN3)2 by Materials Project

Dataset The Materials Project

Ba4Mg(SiN3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.03 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Mg–N bond lengths are 2.19 Å. Si4+ is bonded to four N3-more »« less
Materials Data on Ba3Ca2(SiN3)2 by Materials Project

Dataset The Materials Project

Ba3Ca2(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.33 Å. Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.84 Å. Si4+ is bondedmore »« less

Similar Records