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Title: Materials Data on Li4Zn(H2N)6 by Materials Project

Abstract

Li4Zn(NH2)6 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent ZnN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.16 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.17 Å) and two longer (2.27 Å) Li–N bond lengths. There are two shorter (2.22 Å) and two longer (2.32 Å) Li–H bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share an edgeedge with one LiN4 tetrahedra and an edgeedge with one ZnN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.11 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.11 Å) and two longer (2.22 Å) Li–N bond lengths. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share cornersmore » with two equivalent LiN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. All Zn–N bond lengths are 2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two Li1+, one Zn2+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to two Li1+, one Zn2+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194891
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; Li4Zn(H2N)6; H-Li-N-Zn
OSTI Identifier:
1688176
DOI:
https://doi.org/10.17188/1688176

Citation Formats

The Materials Project. Materials Data on Li4Zn(H2N)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688176.
The Materials Project. Materials Data on Li4Zn(H2N)6 by Materials Project. United States. doi:https://doi.org/10.17188/1688176
The Materials Project. 2019. "Materials Data on Li4Zn(H2N)6 by Materials Project". United States. doi:https://doi.org/10.17188/1688176. https://www.osti.gov/servlets/purl/1688176. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1688176,
title = {Materials Data on Li4Zn(H2N)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Zn(NH2)6 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent ZnN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.16 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.17 Å) and two longer (2.27 Å) Li–N bond lengths. There are two shorter (2.22 Å) and two longer (2.32 Å) Li–H bond lengths. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share an edgeedge with one LiN4 tetrahedra and an edgeedge with one ZnN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.11 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.11 Å) and two longer (2.22 Å) Li–N bond lengths. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. All Zn–N bond lengths are 2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two Li1+, one Zn2+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to two Li1+, one Zn2+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.},
doi = {10.17188/1688176},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}