Materials Data on HfNCl by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1266311· OSTI ID:1266311

The Materials Project

HfNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNCl sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.75 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NHf4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1266311
• Report Number(s): mp-541911
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
HfNCl
Cl-Hf-N