Materials Data on Ni3(BiS)2 by Materials Project

Abstract

Ni3Bi2S2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Ni3Bi2S2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Bi and two S atoms. There are two shorter (2.88 Å) and two longer (2.90 Å) Ni–Bi bond lengths. There are one shorter (2.17 Å) and one longer (2.21 Å) Ni–S bond lengths. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to three Bi and two equivalent S atoms. There are one shorter (2.57 Å) and two longer (2.73 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.17 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to five Ni atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four Ni atoms. In the second S site, S is bonded in a distorted L-shaped geometry to two equivalent Ni atoms.