Materials Data on Bi3Mo by Materials Project

Abstract

MoBi3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one MoBi3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.83–3.00 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.84–3.45 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and one Bi atom. The Bi–Bi bond length is 3.38 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.28 Å. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three Mo and five Bi atoms. Both Bi–Bi bond lengths are 3.32 Å. In the sixth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms.