Materials Data on Li2HN by Materials Project

doi:10.17188/1285472

Title: Materials Data on Li2HN by Materials Project

Dataset
Other Related Research

Abstract

Li2NH crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two equivalent Li1+, four N3-, and two equivalent H1+ atoms. Both Li–Li bond lengths are 2.22 Å. There are two shorter (2.12 Å) and two longer (2.15 Å) Li–N bond lengths. Both Li–H bond lengths are 1.97 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.16 Å) and two longer (2.33 Å) Li–N bond lengths. Both Li–H bond lengths are 2.19 Å. In the third Li1+ site, Li1+ is bonded to two equivalent Li1+ and four N3- atoms to form corner-sharing LiLi2N4 tetrahedra. Both Li–Li bond lengths are 2.29 Å. There are two shorter (1.96 Å) and two longer (2.07 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight Li1+ and six N3- atoms. All Li–Li bond lengths are 2.29 Å. There are four shorter (2.37 Å) and two longer (2.44 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bondedmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-699284

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; H-Li-N; Li2HN; crystal structure

OSTI Identifier:: 1285472

DOI:: https://doi.org/10.17188/1285472

Citation Formats


                    Materials Data on Li2HN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285472.

Copy to clipboard


                    Materials Data on Li2HN by Materials Project.  United States.  doi:https://doi.org/10.17188/1285472

Copy to clipboard


                    2020.  
"Materials Data on Li2HN by Materials Project".  United States.  doi:https://doi.org/10.17188/1285472.  https://www.osti.gov/servlets/purl/1285472. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1285472,

  title        = {Materials Data on Li2HN by Materials Project},

  
  abstractNote = {Li2NH crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two equivalent Li1+, four N3-, and two equivalent H1+ atoms. Both Li–Li bond lengths are 2.22 Å. There are two shorter (2.12 Å) and two longer (2.15 Å) Li–N bond lengths. Both Li–H bond lengths are 1.97 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.16 Å) and two longer (2.33 Å) Li–N bond lengths. Both Li–H bond lengths are 2.19 Å. In the third Li1+ site, Li1+ is bonded to two equivalent Li1+ and four N3- atoms to form corner-sharing LiLi2N4 tetrahedra. Both Li–Li bond lengths are 2.29 Å. There are two shorter (1.96 Å) and two longer (2.07 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight Li1+ and six N3- atoms. All Li–Li bond lengths are 2.29 Å. There are four shorter (2.37 Å) and two longer (2.44 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+, three N3-, and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.10–2.14 Å. There are one shorter (2.05 Å) and one longer (2.12 Å) Li–H bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to eight Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to seven Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom.},

  doi          = {10.17188/1285472},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1285472

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li2HN by Materials Project

Dataset

Li2NH crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to three equivalent N3- and one H1+ atom. There are one shorter (2.11 Å) and two longer (2.14 Å) Li–N bond lengths. The Li–H bond length is 1.82 Å. N3- is bonded in a distorted single-bond geometry to six equivalent Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N3- atom.
Materials Data on Li2HN by Materials Project

Dataset

Li2NH crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent N3- and one H1+ atom to form corner-sharing LiHN3 trigonal pyramids. All Li–N bond lengths are 2.09 Å. The Li–H bond length is 1.76 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent H1+ atoms. The Li–N bond length is 2.07 Å. All Li–H bond lengths are 2.08 Å. N3- is bonded in a distorted single-bond geometry to four Li1+ andmore »« less
Materials Data on Li2HN by Materials Project

Dataset

Li2NH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three equivalent N3- and two equivalent H1+ atoms. There is one shorter (1.90 Å) and two longer (2.09 Å) Li–N bond length. Both Li–H bond lengths are 2.05 Å. N3- is bonded in a distorted single-bond geometry to seven Li1+more »« less
Materials Data on Li2HN by Materials Project

Dataset

Li2NH crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.23 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent H1+ atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Li–H bond length. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalentmore »« less
Materials Data on Li2HN by Materials Project

Dataset

Li2NH crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Li1+ and four N3- atoms to form distorted corner-sharing LiLi2N4 tetrahedra. There are one shorter (2.21 Å) and one longer (2.39 Å) Li–Li bond lengths. There are a spread of Li–N bond distances ranging from 1.95–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are a spread of Li–N bond distances ranging from 2.15–2.32 Å. Both Li–Hmore »« less

Similar Records