Materials Data on Bi10Mo3 by Materials Project

Abstract

Mo3Bi10 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mo3Bi10 sheet oriented in the (0, 0, 1) 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 2.89–2.98 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.89–3.47 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.27–3.51 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo and three equivalent Bi atoms. In the third Bi site, Bi is bonded in a 10-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three Mo and one Bi atom.