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Title: Materials Data on Li2CuH14C4(N3O4)2 by Materials Project

Abstract

Li2CuC4H14(N3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.84 Å. Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.90 Å) and two longer (1.98 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.30 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.29 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+more » and one H1+ atom. The N–H bond length is 1.01 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-769075
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2CuH14C4(N3O4)2; C-Cu-H-Li-N-O
OSTI Identifier:
1298639
DOI:
https://doi.org/10.17188/1298639

Citation Formats

The Materials Project. Materials Data on Li2CuH14C4(N3O4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298639.
The Materials Project. Materials Data on Li2CuH14C4(N3O4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1298639
The Materials Project. 2020. "Materials Data on Li2CuH14C4(N3O4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1298639. https://www.osti.gov/servlets/purl/1298639. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298639,
title = {Materials Data on Li2CuH14C4(N3O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuC4H14(N3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.84 Å. Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.90 Å) and two longer (1.98 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.30 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.29 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.01 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.},
doi = {10.17188/1298639},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}