Materials Data on Cs2Ni(PS3)2 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267673· OSTI ID:1267673

Cs2Ni(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.00 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.46–2.56 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1267673
• Report Number(s): mp-553980
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Ni-P-S
Cs2Ni(PS3)2
crystal structure