Materials Data on Mn6Mo6P7 by Materials Project

Abstract

Mo6Mn6P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.44–2.49 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to two equivalent Mn and five P atoms. Both Mo–Mn bond lengths are 2.73 Å. There are a spread of Mo–P bond distances ranging from 2.43–2.57 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.48–2.57 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Mo and four P atoms. There are a spread of Mn–P bond distances ranging from 2.26–2.44 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to five Mo and three Mn atoms. In the second P site, P is bonded in a 2-coordinate geometry to five Mo and three Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.