Materials Data on NaMo6Br13 by Materials Project
NaMo6Br13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.91–3.57 Å. 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 four shorter (2.62 Å) and one longer (2.81 Å) Mo–Br bond lengths. In the second 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 2.60–2.82 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are three shorter (2.62 Å) and two longer (2.63 Å) Mo–Br bond lengths. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing 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 edge-sharing MoBr5 square pyramids. There are one shorter (2.61 Å) and four longer (2.62 Å) Mo–Br bond lengths. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.63 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo2+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the eighth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the ninth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom.