Materials Data on Mn3Cr3Si7Ni16 by Materials Project

Abstract

Mn3Cr3Ni16Si7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Cr–Si bond lengths. Mn2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.85 Å) and two longer (2.86 Å) Mn–Si bond lengths. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the third Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the fourth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the fifth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.48 Å) Ni–Si bond lengths. In the sixth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.45 Å. In the seventh Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.43 Å) Ni–Si bond lengths. In the eighth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.47 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ni1+ atoms. In the second Si4- site, Si4- is bonded to two equivalent Cr2+, two equivalent Mn2+, and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMn2Cr2Ni8 cuboctahedra. In the third Si4- site, Si4- is bonded to two equivalent Cr2+, two equivalent Mn2+, and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMn2Cr2Ni8 cuboctahedra.