DOE OSTI2020
ZrMnNi1.0 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.02–3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 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 2.86–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.95 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ni atoms. There are two shorter (3.02 Å) and one longer (3.04 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.86–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.95 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. The Zr–Zr bond length is 3.03 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 Å. There are two 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 four equivalent MnZr6Mn4Ni2 cuboctahedra, corners with eight NiZr6Mn6 cuboctahedra, edges with six equivalent MnZr6Mn2Ni4 cuboctahedra, faces with eight MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. There are a spread of Mn–Ni bond distances ranging from 2.49–2.51 Å. In the second Mn site, Mn is bonded to six Zr, four Mn, and two equivalent Ni atoms to form distorted MnZr6Mn4Ni2 cuboctahedra that share corners with eight MnZr6Mn2Ni4 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn4Ni2 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with eight NiZr6Mn6 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.46 Å) Mn–Mn bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Mn–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr and six Mn atoms to form NiZr6Mn6 cuboctahedra that share corners with four equivalent MnZr6Mn2Ni4 cuboctahedra, corners with fourteen NiZr6Mn6 cuboctahedra, edges with six NiZr6Mn6 cuboctahedra, faces with four equivalent NiZr6Mn2Ni4 cuboctahedra, and faces with fourteen MnZr6Mn2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with eight NiZr6Mn6 cuboctahedra, corners with ten MnZr6Mn2Ni4 cuboctahedra, edges with two equivalent NiZr6Mn2Ni4 cuboctahedra, edges with four equivalent MnZr6Mn4Ni2 cuboctahedra, faces with eight MnZr6Mn2Ni4 cuboctahedra, and faces with ten NiZr6Mn6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.52 Å. In the third Ni site, Ni is bonded to six Zr, two equivalent Mn, and four equivalent Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with six NiZr6Mn6 cuboctahedra, corners with twelve MnZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn6 cuboctahedra, faces with eight equivalent NiZr6Mn2Ni4 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra.