Materials Data on Zr3(MnNi2)2 by Materials Project

Abstract

Zr3(MnNi2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, four Mn, and eight Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.07 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Zr–Mn bond lengths. There are a spread of Zr–Ni bond distances ranging from 2.88–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ni atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–2.94 Å. There are a spread of Zr–Ni bond distances ranging from 2.90–2.96 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, three equivalent Mn, and nine Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.09 Å. All Zr–Mn bond lengths are 2.92 Å. There are a spread of Zr–Ni bond distances ranging from 2.88–2.96 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six MnZr6Mn2Ni4 cuboctahedra, faces with four equivalent MnZr6Mn2Ni4 cuboctahedra, and faces with fourteen NiZr6Mn2Ni4 cuboctahedra. Both Mn–Mn bond lengths are 2.47 Å. All Mn–Ni bond lengths are 2.49 Å. In the second Mn site, Mn is bonded to six Zr and six Ni atoms to form distorted MnZr6Ni6 cuboctahedra that share corners with eight MnZr6Mn2Ni4 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with six MnZr6Mn2Ni4 cuboctahedra, a faceface with one MnZr6Mn2Ni4 cuboctahedra, and faces with seventeen NiZr6Mn2Ni4 cuboctahedra. There are a spread of Mn–Ni bond distances ranging from 2.47–2.50 Å. In the third Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with eight MnZr6Ni6 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn2Ni4 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn3Ni3 cuboctahedra. All Mn–Ni bond lengths are 2.50 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with five MnZr6Mn2Ni4 cuboctahedra, corners with thirteen NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn2Ni4 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn3Ni3 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Zr, three Mn, and three Ni atoms to form distorted NiZr6Mn3Ni3 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six equivalent NiZr6Mn3Ni3 cuboctahedra, faces with nine MnZr6Mn2Ni4 cuboctahedra, and faces with nine NiZr6Mn2Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Zr, two equivalent Mn, and four Ni atoms to form NiZr6Mn2Ni4 cuboctahedra that share corners with four equivalent MnZr6Ni6 cuboctahedra, corners with fourteen NiZr6Mn2Ni4 cuboctahedra, edges with six equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six equivalent MnZr6Ni6 cuboctahedra, and faces with twelve NiZr6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to six Zr, four Mn, and two equivalent Ni atoms to form NiZr6Mn4Ni2 cuboctahedra that share corners with four equivalent MnZr6Ni6 cuboctahedra, corners with fourteen NiZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn2Ni4 cuboctahedra, faces with eight NiZr6Mn2Ni4 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn2Ni4 cuboctahedra, faces with seven MnZr6Mn2Ni4 cuboctahedra, and faces with eleven NiZr6Mn2Ni4 cuboctahedra.