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Title: Materials Data on LaH40C13N9O19 by Materials Project

Abstract

La(NO3)6(N(CH3)4)3CH3OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methanol molecules, twelve tetramethylammonium molecules, and four La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.65–2.76 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25more » Å) and two longer (1.28 Å) N–O bond length. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixteenth O site, O is bonded in a single-bond geometry to one N atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom.« less

Publication Date:
Other Number(s):
mp-1198469
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; LaH40C13N9O19; C-H-La-N-O
OSTI Identifier:
1685802
DOI:
https://doi.org/10.17188/1685802

Citation Formats

The Materials Project. Materials Data on LaH40C13N9O19 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685802.
The Materials Project. Materials Data on LaH40C13N9O19 by Materials Project. United States. doi:https://doi.org/10.17188/1685802
The Materials Project. 2019. "Materials Data on LaH40C13N9O19 by Materials Project". United States. doi:https://doi.org/10.17188/1685802. https://www.osti.gov/servlets/purl/1685802. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685802,
title = {Materials Data on LaH40C13N9O19 by Materials Project},
author = {The Materials Project},
abstractNote = {La(NO3)6(N(CH3)4)3CH3OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methanol molecules, twelve tetramethylammonium molecules, and four La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.65–2.76 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixteenth O site, O is bonded in a single-bond geometry to one N atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one La and one N atom.},
doi = {10.17188/1685802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}