Materials Data on ZrMnFe by Materials Project

Abstract

ZrMnFe 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 Fe atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. 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 (3.05 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 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 (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 Å. In the fourth 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–Mn bond distances ranging from 2.90–2.93 Å. There are six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. All 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 six shorter (2.91 Å) and one longer (2.92 Å) Zr–Fe bond lengths. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.93 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Fe atoms to form distorted MnZr6Fe6 cuboctahedra that share corners with four equivalent FeZr6Mn4Fe2 cuboctahedra, corners with fourteen MnZr6Fe6 cuboctahedra, edges with six MnZr6Fe6 cuboctahedra, faces with four equivalent MnZr6Mn4Fe2 cuboctahedra, and faces with fourteen FeZr6Mn4Fe2 cuboctahedra. There are a spread of Mn–Fe bond distances ranging from 2.48–2.52 Å. In the second 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 MnZr6Fe6 cuboctahedra, corners with ten FeZr6Mn4Fe2 cuboctahedra, edges with two equivalent MnZr6Mn4Fe2 cuboctahedra, edges with four equivalent FeZr6Mn2Fe4 cuboctahedra, faces with eight FeZr6Mn4Fe2 cuboctahedra, and faces with ten MnZr6Fe6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.52 Å. Both Mn–Fe bond lengths are 2.48 Å. In the third Mn site, Mn is bonded to six Zr, four equivalent Mn, and two equivalent Fe atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with six MnZr6Fe6 cuboctahedra, corners with twelve FeZr6Mn4Fe2 cuboctahedra, edges with six MnZr6Fe6 cuboctahedra, faces with eight equivalent MnZr6Mn4Fe2 cuboctahedra, and faces with ten FeZr6Mn4Fe2 cuboctahedra. Both Mn–Fe bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four Mn, and two equivalent Fe atoms to form distorted FeZr6Mn4Fe2 cuboctahedra that share corners with four equivalent FeZr6Mn2Fe4 cuboctahedra, corners with eight MnZr6Fe6 cuboctahedra, edges with six equivalent FeZr6Mn4Fe2 cuboctahedra, faces with eight FeZr6Mn4Fe2 cuboctahedra, and faces with twelve MnZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. 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 FeZr6Mn4Fe2 cuboctahedra, corners with ten MnZr6Mn4Fe2 cuboctahedra, edges with two equivalent FeZr6Mn2Fe4 cuboctahedra, edges with four equivalent MnZr6Mn4Fe2 cuboctahedra, faces with eight MnZr6Fe6 cuboctahedra, and faces with ten FeZr6Mn4Fe2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths.