ZrMnFe crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); two equivalent Mn(1); three equivalent Mn(2); one Fe(3); two equivalent Fe(1); and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); three equivalent Mn(2); four equivalent Mn(1); one Fe(1); two equivalent Fe(2); and two equivalent Fe(3) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Mn(2), four equivalent Mn(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); two equivalent Mn(1); three equivalent Mn(2); one Fe(3); two equivalent Fe(1); and four equivalent Fe(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); two equivalent Mn(1); three equivalent Mn(2); one Fe(3); two equivalent Fe(1); and four equivalent Fe(2) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); three equivalent Mn(2); four equivalent Mn(1); one Fe(1); two equivalent Fe(2); and two equivalent Fe(3) atoms. In the seventh Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Mn(2), four equivalent Mn(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Zr(1,1); four Zr(2,2,2,2); two equivalent Mn(1); two equivalent Mn(2); and two equivalent Fe(3) atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with four equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, corners with six equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, edges with two equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, faces with two equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, faces with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, faces with four equivalent Fe(3)Zr6Mn6 cuboctahedra, and faces with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra. In the second Mn site, Mn(2) is bonded to three Zr(1,1); three Zr(2,2); two equivalent Mn(1); one Fe(1); one Fe(3); and two equivalent Fe(2) atoms to form distorted MnZr6Mn2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, corners with two equivalent Fe(3)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr6Mn6 cuboctahedra, faces with six equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Mn(2); and four equivalent Fe(2) atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, corners with eight equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, edges with two equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, edges with four equivalent Fe(3)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, faces with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Zr(2,2); four Zr(1,1,1); two equivalent Mn(2); two equivalent Fe(1); and two equivalent Fe(2) atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with four equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Mn6 cuboctahedra, corners with six equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, edges with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, faces with two equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, faces with two equivalent Fe(3)Zr6Mn6 cuboctahedra, faces with four equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, and faces with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Mn(2); and four equivalent Mn(1) atoms to form FeZr6Mn6 cuboctahedra that share corners with two equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Mn6 cuboctahedra, corners with eight equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, edges with two equivalent Fe(3)Zr6Mn6 cuboctahedra, edges with four equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, faces with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, and faces with eight equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra.
ZrMnFe crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); two equivalent Mn(1); three equivalent Mn(2); one Fe(3); two equivalent Fe(1); and four equivalent Fe(2) atoms. The Zr(1)-Zr(1) bond length is 2.98 Å. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr(1)-Zr(2,2) bond length. Both Zr(1)-Mn(1) bond lengths are 2.91 Å. There are two shorter (2.90 Å) and one longer (2.93 Å) Zr(1)-Mn(2) bond length. The Zr(1)-Fe(3) bond length is 2.91 Å. Both Zr(1)-Fe(1) bond lengths are 2.89 Å. All Zr(1)-Fe(2) bond lengths are 2.90 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); three equivalent Mn(2); four equivalent Mn(1); one Fe(1); two equivalent Fe(2); and two equivalent Fe(3) atoms. The Zr(2)-Zr(2) bond length is 3.04 Å. The Zr(2)-Zr(1) bond length is 3.06 Å. There are two shorter (2.91 Å) and one longer (2.93 Å) Zr(2)-Mn(2) bond length. There are two shorter (2.91 Å) and two longer (2.93 Å) Zr(2)-Mn(1) bond lengths. The Zr(2)-Fe(1) bond length is 2.89 Å. Both Zr(2)-Fe(2) bond lengths are 2.88 Å. Both Zr(2)-Fe(3) bond lengths are 2.90 Å. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Mn(2), four equivalent Mn(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr(2)-Zr(1) bond length. There are two shorter (2.91 Å) and one longer (2.93 Å) Zr(2)-Mn(2) bond length. There are two shorter (2.91 Å) and two longer (2.93 Å) Zr(2)-Mn(1) bond lengths. The Zr(2)-Fe(1) bond length is 2.89 Å. Both Zr(2)-Fe(2) bond lengths are 2.88 Å. Both Zr(2)-Fe(3) bond lengths are 2.90 Å. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); two equivalent Mn(1); three equivalent Mn(2); one Fe(3); two equivalent Fe(1); and four equivalent Fe(2) atoms. The Zr(1)-Zr(2) bond length is 3.06 Å. Both Zr(1)-Mn(1) bond lengths are 2.91 Å. There are two shorter (2.90 Å) and one longer (2.93 Å) Zr(1)-Mn(2) bond length. The Zr(1)-Fe(3) bond length is 2.91 Å. Both Zr(1)-Fe(1) bond lengths are 2.89 Å. All Zr(1)-Fe(2) bond lengths are 2.90 Å. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); two equivalent Mn(1); three equivalent Mn(2); one Fe(3); two equivalent Fe(1); and four equivalent Fe(2) atoms. The Zr(1)-Zr(1) bond length is 2.98 Å. Both Zr(1)-Zr(2) bond lengths are 3.04 Å. Both Zr(1)-Mn(1) bond lengths are 2.91 Å. There are two shorter (2.90 Å) and one longer (2.93 Å) Zr(1)-Mn(2) bond length. The Zr(1)-Fe(3) bond length is 2.91 Å. Both Zr(1)-Fe(1) bond lengths are 2.89 Å. All Zr(1)-Fe(2) bond lengths are 2.90 Å. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); three equivalent Mn(2); four equivalent Mn(1); one Fe(1); two equivalent Fe(2); and two equivalent Fe(3) atoms. The Zr(2)-Zr(2) bond length is 3.04 Å. There are two shorter (2.91 Å) and one longer (2.93 Å) Zr(2)-Mn(2) bond length. There are two shorter (2.91 Å) and two longer (2.93 Å) Zr(2)-Mn(1) bond lengths. The Zr(2)-Fe(1) bond length is 2.89 Å. Both Zr(2)-Fe(2) bond lengths are 2.88 Å. Both Zr(2)-Fe(3) bond lengths are 2.90 Å. In the seventh Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Mn(2), four equivalent Mn(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. There are two shorter (2.91 Å) and one longer (2.93 Å) Zr(2)-Mn(2) bond length. There are two shorter (2.91 Å) and two longer (2.93 Å) Zr(2)-Mn(1) bond lengths. The Zr(2)-Fe(1) bond length is 2.89 Å. Both Zr(2)-Fe(2) bond lengths are 2.88 Å. Both Zr(2)-Fe(3) bond lengths are 2.90 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Zr(1,1); four Zr(2,2,2,2); two equivalent Mn(1); two equivalent Mn(2); and two equivalent Fe(3) atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with four equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, corners with six equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, edges with two equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, faces with two equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, faces with two equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, faces with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, faces with four equivalent Fe(3)Zr6Mn6 cuboctahedra, and faces with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra. There is one shorter (2.44 Å) and one longer (2.51 Å) Mn(1)-Mn(1) bond length. Both Mn(1)-Mn(2) bond lengths are 2.51 Å. There is one shorter (2.47 Å) and one longer (2.51 Å) Mn(1)-Fe(3) bond length. In the second Mn site, Mn(2) is bonded to three Zr(1,1); three Zr(2,2); two equivalent Mn(1); one Fe(1); one Fe(3); and two equivalent Fe(2) atoms to form distorted MnZr6Mn2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, corners with two equivalent Fe(3)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, edges with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, faces with three equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, faces with three equivalent Fe(3)Zr6Mn6 cuboctahedra, faces with six equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra. The Mn(2)-Fe(1) bond length is 2.46 Å. The Mn(2)-Fe(3) bond length is 2.52 Å. Both Mn(2)-Fe(2) bond lengths are 2.46 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Mn(2); and four equivalent Fe(2) atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, corners with eight equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, edges with two equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, edges with four equivalent Fe(3)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, faces with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.54 Å) Fe(1)-Fe(2) bond lengths. In the second Fe site, Fe(2) is bonded to two Zr(2,2); four Zr(1,1,1); two equivalent Mn(2); two equivalent Fe(1); and two equivalent Fe(2) atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with four equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Mn6 cuboctahedra, corners with six equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, edges with four equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, faces with two equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra, faces with two equivalent Fe(3)Zr6Mn6 cuboctahedra, faces with four equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, and faces with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra. There is one shorter (2.42 Å) and one longer (2.52 Å) Fe(2)-Fe(2) bond length. In the third Fe site, Fe(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Mn(2); and four equivalent Mn(1) atoms to form FeZr6Mn6 cuboctahedra that share corners with two equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, corners with four equivalent Fe(3)Zr6Mn6 cuboctahedra, corners with eight equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, edges with two equivalent Fe(3)Zr6Mn6 cuboctahedra, edges with four equivalent Fe(1)Zr6Mn2Fe4 cuboctahedra, faces with four equivalent Fe(2)Zr6Mn2Fe4 cuboctahedra, faces with six equivalent Mn(2)Zr6Mn2Fe4 cuboctahedra, and faces with eight equivalent Mn(1)Zr6Mn4Fe2 cuboctahedra.