Materials Data on Ni8Bi8SI2 by Materials Project

Abstract

Ni8Bi8SI2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four 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 2.72–2.77 Å. The Ni–S bond length is 2.25 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 2.72–2.75 Å. The Ni–S bond length is 2.30 Å. In the third 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 2.73–2.75 Å. The Ni–S bond length is 2.22 Å. In the fourth 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 2.72–2.75 Å. The Ni–S bond length is 2.28 Å. There are four 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. In the third Bi site, Bi is bonded in a 5-coordinate geometry to four Ni and one I atom. The Bi–I bond length is 3.56 Å. In the fourth Bi site, Bi is bonded in a 5-coordinate geometry to four Ni and one I atom. The Bi–I bond length is 3.51 Å. S is bonded in a 8-coordinate geometry to eight Ni atoms. I is bonded in a distorted linear geometry to two Bi atoms.