Materials Data on Mn5Nb7N2 by Materials Project

Abstract

Nb7Mn5N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded to six Mn atoms to form distorted NbMn6 cuboctahedra that share edges with two equivalent NbMn6 cuboctahedra, edges with six MnMn6Nb6 cuboctahedra, and faces with two equivalent MnMn5Nb7 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.55 Å) Nb–Mn bond lengths. In the second Nb site, Nb is bonded in a bent 150 degrees geometry to four Mn and two equivalent N atoms. There are two shorter (2.86 Å) and two longer (3.09 Å) Nb–Mn bond lengths. Both Nb–N bond lengths are 2.17 Å. In the third Nb site, Nb is bonded in a distorted bent 150 degrees geometry to six Mn and two equivalent N atoms. There are a spread of Nb–Mn bond distances ranging from 2.74–2.91 Å. Both Nb–N bond lengths are 2.20 Å. In the fourth Nb site, Nb is bonded in a distorted bent 150 degrees geometry to five Mn and two N atoms. There are a spread of Nb–Mn bond distances ranging from 2.78–2.99 Å. Both Nb–N bond lengths are 2.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to eight Nb and four Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.40–2.74 Å. In the second Mn site, Mn is bonded to seven Nb and five Mn atoms to form distorted MnMn5Nb7 cuboctahedra that share corners with four equivalent MnMn5Nb7 cuboctahedra, corners with three equivalent NNb6 octahedra, an edgeedge with one NbMn6 cuboctahedra, a faceface with one NbMn6 cuboctahedra, faces with five MnMn5Nb7 cuboctahedra, and faces with three NNb6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are two shorter (2.43 Å) and one longer (2.44 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six Nb and six Mn atoms to form MnMn6Nb6 cuboctahedra that share edges with four equivalent NbMn6 cuboctahedra, edges with six NNb6 octahedra, and faces with six MnMn5Nb7 cuboctahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with six NNb6 octahedra, edges with two equivalent MnMn6Nb6 cuboctahedra, and faces with four equivalent MnMn5Nb7 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. In the second N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with six equivalent MnMn5Nb7 cuboctahedra, corners with six NNb6 octahedra, edges with four equivalent MnMn6Nb6 cuboctahedra, and faces with two equivalent MnMn5Nb7 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°.