Materials Data on Cs2Ni(PS3)2 by Materials Project
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.