Materials Data on Mn23(BC2)2 by Materials Project

Abstract

Mn23(BC2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first 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 2.48 Å. The Mn–B bond length is 2.11 Å. The Mn–C bond length is 2.07 Å. In the second 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 2.09 Å. In the third Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mn and two C atoms. The Mn–Mn bond length is 2.53 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–C bond lengths. In the fourth 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 2.56 Å. Both Mn–C bond lengths are 2.07 Å. In the fifth 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 2.51 Å. The Mn–B bond length is 2.09 Å. The Mn–C bond length is 2.06 Å. In the sixth 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 2.10 Å. The Mn–C bond length is 2.04 Å. In the seventh Mn site, Mn is bonded in a trigonal non-coplanar geometry to one Mn and three C atoms. The Mn–Mn bond length is 2.37 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) Mn–C bond lengths. In the eighth Mn site, Mn is bonded in a distorted trigonal non-coplanar geometry to one Mn, one B, and two C atoms. The Mn–Mn bond length is 2.38 Å. The Mn–B bond length is 2.11 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Mn–C bond lengths. In the ninth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn and two equivalent B atoms. Both Mn–B bond lengths are 2.76 Å. 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. There are two inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Mn atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Mn atoms.