Materials Data on Mn23(BC)3 by Materials Project

Abstract

Mn23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent B atoms. The Mn–Mn bond length is 2.36 Å. All Mn–B bond lengths are 2.10 Å. In the second Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, one B, and two equivalent C atoms. The Mn–Mn bond length is 2.38 Å. The Mn–B bond length is 2.12 Å. Both Mn–C bond lengths are 2.06 Å. In the third Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn and three equivalent C atoms. The Mn–Mn bond length is 2.37 Å. All Mn–C bond lengths are 2.07 Å. In the fourth Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, two equivalent B, and one C atom. The Mn–Mn bond length is 2.38 Å. Both Mn–B bond lengths are 2.11 Å. The Mn–C bond length is 2.04 Å. In the fifth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent B atoms. The Mn–Mn bond length is 2.46 Å. Both Mn–B bond lengths are 2.10 Å. In the sixth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn, one B, and one C atom. The Mn–Mn bond length is 2.53 Å. The Mn–B bond length is 2.10 Å. The Mn–C bond length is 2.08 Å. In the seventh Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent C atoms. The Mn–Mn bond length is 2.58 Å. Both Mn–C bond lengths are 2.09 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn and three equivalent B atoms. All Mn–B bond lengths are 2.77 Å. In the ninth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. In the tenth Mn site, Mn is bonded in a distorted tetrahedral geometry to four Mn atoms. B is bonded in a 8-coordinate geometry to nine Mn atoms. C is bonded in a 8-coordinate geometry to eight Mn atoms.