Materials Data on ZrMnFe by Materials Project

Abstract

ZrMnFe 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, five Mn, and seven Fe atoms. There are a spread of Zr–Zr bond distances ranging from 2.98–3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.91 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are four shorter (2.91 Å) and three longer (2.93 Å) Zr–Mn bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.88–2.90 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are four shorter (2.91 Å) and three longer (2.93 Å) Zr–Mn bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.88–2.90 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. The Zr–Zr bond length is 2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.91 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. Both Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.91 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr, four Mn, and two equivalent Fe atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with eight MnZr6Mn4Fe2 cuboctahedra, corners with ten FeZr6Mn2Fe4 cuboctahedra, edges with two equivalent MnZr6Mn4Fe2 cuboctahedra, edges with four equivalent FeZr6Mn2Fe4 cuboctahedra, faces with eight FeZr6Mn2Fe4 cuboctahedra, and faces with ten MnZr6Mn4Fe2 cuboctahedra. There are one shorter (2.44 Å) and three longer (2.51 Å) Mn–Mn bond lengths. There are one shorter (2.47 Å) and one longer (2.51 Å) Mn–Fe bond lengths. In the second Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Fe atoms to form distorted MnZr6Mn2Fe4 cuboctahedra that share corners with four equivalent MnZr6Mn4Fe2 cuboctahedra, corners with eight FeZr6Mn2Fe4 cuboctahedra, edges with six equivalent MnZr6Mn2Fe4 cuboctahedra, faces with eight MnZr6Mn4Fe2 cuboctahedra, and faces with twelve FeZr6Mn2Fe4 cuboctahedra. There are three shorter (2.46 Å) and one longer (2.52 Å) Mn–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, two equivalent Mn, and four equivalent Fe atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with six FeZr6Mn2Fe4 cuboctahedra, corners with twelve MnZr6Mn4Fe2 cuboctahedra, edges with six FeZr6Mn2Fe4 cuboctahedra, faces with eight equivalent FeZr6Mn2Fe4 cuboctahedra, and faces with ten MnZr6Mn4Fe2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Zr, two equivalent Mn, and four Fe atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with eight FeZr6Mn2Fe4 cuboctahedra, corners with ten MnZr6Mn4Fe2 cuboctahedra, edges with two equivalent FeZr6Mn2Fe4 cuboctahedra, edges with four equivalent MnZr6Mn4Fe2 cuboctahedra, faces with eight MnZr6Mn4Fe2 cuboctahedra, and faces with ten FeZr6Mn2Fe4 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.52 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Zr and six Mn atoms to form FeZr6Mn6 cuboctahedra that share corners with four equivalent MnZr6Mn2Fe4 cuboctahedra, corners with fourteen FeZr6Mn2Fe4 cuboctahedra, edges with six FeZr6Mn2Fe4 cuboctahedra, faces with four equivalent FeZr6Mn2Fe4 cuboctahedra, and faces with fourteen MnZr6Mn4Fe2 cuboctahedra.