DOI: 10.17188/1707203
title: Materials Data on ZrMnAl by Materials Project

description: ZrMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Al atoms. There are a spread of Zr–Zr bond distances ranging from 3.15–3.27 Å. There are three shorter (2.96 Å) and two longer (3.09 Å) Zr–Mn bond lengths. There are five shorter (3.04 Å) and two longer (3.05 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Al atoms. There are one shorter (3.02 Å) and two longer (3.20 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.97–3.08 Å. There are a spread of Zr–Al bond distances ranging from 2.95–3.09 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Al atoms. There are one shorter (3.15 Å) and two longer (3.20 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.97–3.08 Å. There are a spread of Zr–Al bond distances ranging from 2.95–3.09 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Al atoms. There are three shorter (2.96 Å) and two longer (3.09 Å) Zr–Mn bond lengths. There are five shorter (3.04 Å) and two longer (3.05 Å) Zr–Al bond lengths. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Al atoms. There are one shorter (3.15 Å) and one longer (3.27 Å) Zr–Zr bond lengths. There are three shorter (2.96 Å) and two longer (3.09 Å) Zr–Mn bond lengths. There are five shorter (3.04 Å) and two longer (3.05 Å) Zr–Al bond lengths. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Al atoms. There are three shorter (2.96 Å) and two longer (3.09 Å) Zr–Mn bond lengths. There are five shorter (3.04 Å) and two longer (3.05 Å) Zr–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Al atoms to form MnZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Mn4Al2 cuboctahedra, corners with fourteen MnZr6Al6 cuboctahedra, edges with six MnZr6Al6 cuboctahedra, faces with four equivalent MnZr6Mn4Al2 cuboctahedra, and faces with fourteen AlZr6Mn4Al2 cuboctahedra. There are two shorter (2.52 Å) and four longer (2.63 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded to six Zr, four Mn, and two equivalent Al atoms to form distorted MnZr6Mn4Al2 cuboctahedra that share corners with eight MnZr6Al6 cuboctahedra, corners with ten AlZr6Mn4Al2 cuboctahedra, edges with two equivalent MnZr6Mn4Al2 cuboctahedra, edges with four equivalent AlZr6Mn2Al4 cuboctahedra, faces with eight AlZr6Mn4Al2 cuboctahedra, and faces with ten MnZr6Al6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.74 Å. Both Mn–Al bond lengths are 2.57 Å. In the third Mn site, Mn is bonded to six Zr, four equivalent Mn, and two equivalent Al atoms to form MnZr6Mn4Al2 cuboctahedra that share corners with six MnZr6Al6 cuboctahedra, corners with twelve AlZr6Mn4Al2 cuboctahedra, edges with six MnZr6Al6 cuboctahedra, faces with eight equivalent MnZr6Mn4Al2 cuboctahedra, and faces with ten AlZr6Mn4Al2 cuboctahedra. Both Mn–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Mn, and two equivalent Al atoms to form AlZr6Mn4Al2 cuboctahedra that share corners with four equivalent AlZr6Mn2Al4 cuboctahedra, corners with eight MnZr6Al6 cuboctahedra, edges with six equivalent AlZr6Mn4Al2 cuboctahedra, faces with eight AlZr6Mn4Al2 cuboctahedra, and faces with twelve MnZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded to six Zr, two equivalent Mn, and four Al atoms to form AlZr6Mn2Al4 cuboctahedra that share corners with eight AlZr6Mn4Al2 cuboctahedra, corners with ten MnZr6Mn4Al2 cuboctahedra, edges with two equivalent AlZr6Mn2Al4 cuboctahedra, edges with four equivalent MnZr6Mn4Al2 cuboctahedra, faces with eight MnZr6Al6 cuboctahedra, and faces with ten AlZr6Mn4Al2 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.69 Å) Al–Al bond lengths.