Materials Data on Hf(Se2Cl3)2 by Materials Project

Dataset · Thu Apr 30 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1203822· OSTI ID:1203822

The Materials Project

Hf(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selen molecules and two Hf(SeCl3)2 ribbons oriented in the (-1, 1, 0) direction. In each Hf(SeCl3)2 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) Hf–Cl bond lengths. Se+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.98 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Se+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.

• 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: 1203822
• Report Number(s): mp-29420
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Hf(Se2Cl3)2
Cl-Hf-Se