Materials Data on Mn11Pd21 by Materials Project

Abstract

Mn11Pd21 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are four shorter (2.69 Å) and four longer (2.76 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eleven Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.74–2.86 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.72–2.87 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.72–2.87 Å. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. All Mn–Pd bond lengths are 2.73 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.72–2.87 Å. In the seventh Mn site, Mn is bonded in a 12-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.72–2.87 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with sixteen equivalent PdMn6Pd2 cuboctahedra and faces with six PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four Mn and eight equivalent Pd atoms to form a mixture of face and corner-sharing PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.73 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Mn and three Pd atoms. The Pd–Pd bond length is 2.77 Å. In the fourth Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form PdMn4Pd8 cuboctahedra that share corners with twenty PdMn4Pd8 cuboctahedra, edges with four equivalent PdMn6Pd2 cuboctahedra, and faces with two equivalent PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å. In the fifth Pd site, Pd is bonded to six Mn and two Pd atoms to form distorted PdMn6Pd2 cuboctahedra that share corners with ten PdMn4Pd8 cuboctahedra, edges with eight PdMn4Pd8 cuboctahedra, and faces with four equivalent PdMn6Pd2 cuboctahedra. The Pd–Pd bond length is 2.75 Å. In the sixth Pd site, Pd is bonded to four Mn and eight equivalent Pd atoms to form PdMn4Pd8 cuboctahedra that share corners with twelve PdMn4Pd8 cuboctahedra and edges with eight equivalent PdMn6Pd2 cuboctahedra.