Materials Data on Cs2Ni3S4 by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1202583· OSTI ID:1202583

The Materials Project

Cs2Ni3S4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to seven S2- atoms to form distorted edge-sharing CsS7 hexagonal pyramids. There are six shorter (3.55 Å) and one longer (3.77 Å) Cs–S bond lengths. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cs1+ and three equivalent Ni2+ 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: 1202583
• Report Number(s): mp-28486
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Cs2Ni3S4
Cs-Ni-S