Materials Data on Bi(Mo2Cl5)3 by Materials Project

Abstract

Bi(Mo2Cl5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.49 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.49 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.19 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Mo2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo2+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.