Materials Data on MnRe3B2 by Materials Project
Re3MnB2 is Khatyrkite-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded in a 7-coordinate geometry to one Re, two equivalent Mn, and four B atoms. The Re–Re bond length is 2.62 Å. Both Re–Mn bond lengths are 2.58 Å. There are two shorter (2.33 Å) and two longer (2.35 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 4-coordinate geometry to six Mn and four B atoms. There are four shorter (2.90 Å) and two longer (2.91 Å) Re–Mn bond lengths. All Re–B bond lengths are 2.29 Å. In the third Re site, Re is bonded in a 4-coordinate geometry to two Mn and four B atoms. Both Re–Mn bond lengths are 2.86 Å. There are two shorter (2.35 Å) and two longer (2.36 Å) Re–B bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. The Mn–Mn bond length is 2.56 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are two shorter (2.58 Å) and two longer (2.86 Å) Mn–Re bond lengths. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the third Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are a spread of Mn–Re bond distances ranging from 2.58–2.91 Å. The Mn–Mn bond length is 2.56 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are a spread of Mn–Re bond distances ranging from 2.58–2.91 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to six Re, two equivalent Mn, and two equivalent B atoms. Both B–B bond lengths are 2.26 Å. In the second B site, B is bonded in a 10-coordinate geometry to six Re, two equivalent Mn, and two equivalent B atoms.