Materials Data on Mo8P5 by Materials Project

Abstract

Mo8P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo sites. In the first Mo site, Mo is bonded to five P atoms to form distorted edge-sharing MoP5 square pyramids. There are a spread of Mo–P bond distances ranging from 2.44–2.55 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four P atoms. There are a spread of Mo–P bond distances ranging from 2.36–2.64 Å. In the third 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 2.36–2.53 Å. In the fourth 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 2.42–2.46 Å. In the fifth 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 2.39–2.56 Å. In the sixth Mo site, Mo is bonded in a distorted L-shaped geometry to two equivalent P atoms. Both Mo–P bond lengths are 2.43 Å. In the seventh 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 2.40–2.51 Å. In the eighth Mo site, Mo is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.44 Å) and one longer (2.63 Å) Mo–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the fourth P site, P is bonded in a 6-coordinate geometry to six Mo atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Mo atoms.