Materials Data on Hf(PS3)2 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1190683· OSTI ID:1190683

The Materials Project

Hf(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.54 Å) and four longer (2.57 Å) Hf–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hf4+ and one P4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ 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: 1190683
• Report Number(s): mp-14444
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Hf(PS3)2
Hf-P-S