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Title: Materials Data on HoC8N4Cl7 by Materials Project

Abstract

HoC4N2Cl5(ClCCN)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four chloromethyl(methylidyne)azanium molecules and two HoC4N2Cl5 ribbons oriented in the (0, 1, 0) direction. In each HoC4N2Cl5 ribbon, Ho3+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.45 Å) and two longer (2.62 Å) Ho–Cl bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.25 Å. The C–Cl bond length is 2.22 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.26 Å. The C–Cl bond length is 1.97 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Ho3+ andmore » one C2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181658
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; HoC8N4Cl7; C-Cl-Ho-N
OSTI Identifier:
1705904
DOI:
https://doi.org/10.17188/1705904

Citation Formats

The Materials Project. Materials Data on HoC8N4Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705904.
The Materials Project. Materials Data on HoC8N4Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1705904
The Materials Project. 2020. "Materials Data on HoC8N4Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1705904. https://www.osti.gov/servlets/purl/1705904. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705904,
title = {Materials Data on HoC8N4Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {HoC4N2Cl5(ClCCN)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four chloromethyl(methylidyne)azanium molecules and two HoC4N2Cl5 ribbons oriented in the (0, 1, 0) direction. In each HoC4N2Cl5 ribbon, Ho3+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.45 Å) and two longer (2.62 Å) Ho–Cl bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.25 Å. The C–Cl bond length is 2.22 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.26 Å. The C–Cl bond length is 1.97 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Ho3+ and one C2+ atom.},
doi = {10.17188/1705904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}