Materials Data on HoC8N4Cl7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1705904· OSTI ID:1705904

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1705904
• Report Number(s): mp-1181658
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-Ho-N
HoC8N4Cl7
crystal structure