skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LaH24C3N3(Cl2O)3 by Materials Project

Abstract

LaH6O3Cl4(CH3NH3)3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight hydrochloric acid molecules; twelve methylammonium molecules; and two LaH6O3Cl4 ribbons oriented in the (1, 0, 0) direction. In each LaH6O3Cl4 ribbon, La3+ is bonded in a 9-coordinate geometry to three O2- and six Cl1- atoms. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. There are a spread of La–Cl bond distances ranging from 2.90–3.10 Å. There are three 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the third O2-more » site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.« less

Publication Date:
Other Number(s):
mp-600190
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; LaH24C3N3(Cl2O)3; C-Cl-H-La-N-O
OSTI Identifier:
1184643
DOI:
https://doi.org/10.17188/1184643

Citation Formats

The Materials Project. Materials Data on LaH24C3N3(Cl2O)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1184643.
The Materials Project. Materials Data on LaH24C3N3(Cl2O)3 by Materials Project. United States. doi:https://doi.org/10.17188/1184643
The Materials Project. 2020. "Materials Data on LaH24C3N3(Cl2O)3 by Materials Project". United States. doi:https://doi.org/10.17188/1184643. https://www.osti.gov/servlets/purl/1184643. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1184643,
title = {Materials Data on LaH24C3N3(Cl2O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaH6O3Cl4(CH3NH3)3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight hydrochloric acid molecules; twelve methylammonium molecules; and two LaH6O3Cl4 ribbons oriented in the (1, 0, 0) direction. In each LaH6O3Cl4 ribbon, La3+ is bonded in a 9-coordinate geometry to three O2- and six Cl1- atoms. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. There are a spread of La–Cl bond distances ranging from 2.90–3.10 Å. There are three 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.},
doi = {10.17188/1184643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}