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Title: Materials Data on LaH15C5Br3O5 by Materials Project

Abstract

LaC5H15O5Br3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two LaC5H15O5Br3 ribbons oriented in the (0, 1, 0) direction. La3+ is bonded in a 5-coordinate geometry to five O2- and three Br1- atoms. There are a spread of La–O bond distances ranging from 2.31–2.44 Å. There are a spread of La–Br bond distances ranging from 3.08–3.28 Å. There are five inequivalent C1- sites. In the first C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.38 Å. In the second C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.38 Å. In the third C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.38 Å. In the fourth C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. Theremore » is two shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.37 Å. In the fifth C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of C–H bond distances ranging from 1.10–1.12 Å. The C–O bond length is 1.37 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one C1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one C1-, and one Br1- atom. The O–Br bond length is 2.64 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C1- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one C1-, and one Br1- atom. The O–Br bond length is 2.74 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+ and one Br1- atom. The Br–Br bond length is 2.87 Å. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+, one O2-, and one Br1- atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202653
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; LaH15C5Br3O5; Br-C-H-La-O
OSTI Identifier:
1758637
DOI:
https://doi.org/10.17188/1758637

Citation Formats

The Materials Project. Materials Data on LaH15C5Br3O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758637.
The Materials Project. Materials Data on LaH15C5Br3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1758637
The Materials Project. 2020. "Materials Data on LaH15C5Br3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1758637. https://www.osti.gov/servlets/purl/1758637. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758637,
title = {Materials Data on LaH15C5Br3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {LaC5H15O5Br3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two LaC5H15O5Br3 ribbons oriented in the (0, 1, 0) direction. La3+ is bonded in a 5-coordinate geometry to five O2- and three Br1- atoms. There are a spread of La–O bond distances ranging from 2.31–2.44 Å. There are a spread of La–Br bond distances ranging from 3.08–3.28 Å. There are five inequivalent C1- sites. In the first C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.38 Å. In the second C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.38 Å. In the third C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.38 Å. In the fourth C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.37 Å. In the fifth C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of C–H bond distances ranging from 1.10–1.12 Å. The C–O bond length is 1.37 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one C1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one C1-, and one Br1- atom. The O–Br bond length is 2.64 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C1- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one C1-, and one Br1- atom. The O–Br bond length is 2.74 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+ and one Br1- atom. The Br–Br bond length is 2.87 Å. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+, one O2-, and one Br1- atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+ and one O2- atom.},
doi = {10.17188/1758637},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}