Materials Data on HfS3 by Materials Project

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

DOI:https://doi.org/10.17188/1316985· OSTI ID:1316985

The Materials Project

HfS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfS3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Hf–S bond distances ranging from 2.59–2.73 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the second S+1.33- site, S+1.33- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SHf4 trigonal pyramids. In the third S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two 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: 1316985
• Report Number(s): mp-9922
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
HfS3
Hf-S