Materials Data on Li5Ce5(SiN3)4 by Materials Project

doi:10.17188/1749544

Title: Materials Data on Li5Ce5(SiN3)4 by Materials Project

Dataset
Other Related Research

Abstract

Li5Ce5(SiN3)4 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.17 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.44–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.48 Å) and two longer (2.72 Å) Ce–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ce3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1205196

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; Li5Ce5(SiN3)4; Ce-Li-N-Si

OSTI Identifier:: 1749544

DOI:: https://doi.org/10.17188/1749544

Citation Formats


                    The Materials Project. Materials Data on Li5Ce5(SiN3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749544.

Copy to clipboard


                    The Materials Project. Materials Data on Li5Ce5(SiN3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749544

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Li5Ce5(SiN3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749544.  https://www.osti.gov/servlets/purl/1749544. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1749544,

  title        = {Materials Data on Li5Ce5(SiN3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li5Ce5(SiN3)4 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.17 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.44–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.48 Å) and two longer (2.72 Å) Ce–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ce3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two equivalent Ce3+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to three Ce3+ and two equivalent Si4+ atoms to form distorted corner-sharing NCe3Si2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, two Ce3+, and one Si4+ atom.},

  doi          = {10.17188/1749544},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1749544

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li5La5(SiN3)4 by Materials Project

Dataset The Materials Project

Li5La5(SiN3)4 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.21 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of La–Nmore »« 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 La5(SiN3)3 by Materials Project

Dataset The Materials Project

La5Si3N9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.47–3.12 Å. In the second La3+ site, La3+ is bonded to seven N3- atoms to form LaN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent LaN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of La–N bond distances ranging from 2.50–2.69 Å. In the third La3+ site,more »« less
Materials Data on Ca5(SiN3)2 by Materials Project

Dataset The Materials Project

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,more »« less

Similar Records