Materials Data on Ni8Bi8SI by Materials Project

Abstract

Ni8Bi8SI crystallizes in the tetragonal P4 space group. The structure is one-dimensional and consists of one hydriodic acid molecule and one Ni8Bi8S ribbon oriented in the (0, 0, 1) direction. In the Ni8Bi8S ribbon, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.70–2.74 Å. The Ni–S bond length is 2.23 Å. In the second Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.71–2.74 Å. The Ni–S bond length is 2.23 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. S is bonded in a 8-coordinate geometry to eight Ni atoms.