Materials Data on AgMo6Br13 by Materials Project

Abstract

Mo6AgBr13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.75 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.64 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.76 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.64 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.64 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.65 Å. Ag1+ is bonded to four Br1- atoms to form distorted AgBr4 trigonal pyramids that share corners with four MoBr5 square pyramids. There are a spread of Ag–Br bond distances ranging from 2.69–2.91 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the tenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Mo2+ and one Ag1+ atom. In the twelfth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.