Materials Data on Ni3(BiS)2 by Materials Project

Abstract

Ni3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are a spread of Ni–Bi bond distances ranging from 2.78–2.93 Å. Both Ni–S bond lengths are 2.18 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. In the third Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. S is bonded in a 3-coordinate geometry to three Ni atoms.