Materials Data on Ni4(Bi4I)3 by Materials Project
Ni4(Bi4I)3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ni4(Bi4I)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. Both Ni–Ni bond lengths are 2.56 Å. There are a spread of Ni–Bi bond distances ranging from 2.73–2.83 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. There are a spread of Ni–Bi bond distances ranging from 2.70–2.81 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Ni atom. In the second Bi site, Bi is bonded in a 2-coordinate geometry to one Ni and one I atom. The Bi–I bond length is 3.50 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three Ni atoms. In the fourth Bi site, Bi is bonded in a 3-coordinate geometry to three Ni and one I atom. The Bi–I bond length is 3.61 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to three Ni and one I atom. The Bi–I bond length is 3.37 Å. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Ni atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Bi atoms. In the second I site, I is bonded in a distorted linear geometry to two equivalent Bi atoms.