ZrCrMn crystallizes in the orthorhombic Amm2 space group. There are five 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); three equivalent Cr(1); four equivalent Cr(2); one Mn(3); two equivalent Mn(1); and two equivalent Mn(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Mn(1); two equivalent Mn(3); and four equivalent Mn(2) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Mn(3); two equivalent Mn(1); and two equivalent Mn(2) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Mn(3); two equivalent Mn(1); and two equivalent Mn(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Mn(1); two equivalent Mn(3); and four equivalent Mn(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three Zr(1,1); three Zr(2,2); two equivalent Cr(2); one Mn(1); one Mn(3); and two equivalent Mn(2) atoms to form CrZr6Mn4Cr2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Cr6 cuboctahedra, corners with two equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, edges with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, faces with two equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, faces with three equivalent Mn(1)Zr6Cr6 cuboctahedra, faces with three equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, faces with six equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, and faces with six equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra. In the second Cr site, Cr(2) is bonded to two equivalent Zr(2); four Zr(1,1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Mn(1) atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, corners with four equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, corners with six equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, edges with two equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, edges with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, faces with two equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, faces with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, faces with four equivalent Mn(1)Zr6Cr6 cuboctahedra, and faces with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Cr(1); and four equivalent Cr(2) atoms to form MnZr6Cr6 cuboctahedra that share corners with two equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(1)Zr6Cr6 cuboctahedra, corners with eight equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, edges with two equivalent Mn(1)Zr6Cr6 cuboctahedra, edges with four equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, faces with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, and faces with eight equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Cr(1); two equivalent Mn(2); and two equivalent Mn(3) atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with four equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(1)Zr6Cr6 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, corners with six equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, edges with two equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, edges with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, faces with two equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, faces with two equivalent Mn(1)Zr6Cr6 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, faces with four equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, and faces with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Zr(1,1); four equivalent Zr(2); two equivalent Cr(1); and four equivalent Mn(2) atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, corners with eight equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, edges with two equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, edges with four equivalent Mn(1)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, faces with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, and faces with eight equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra.
ZrCrMn crystallizes in the orthorhombic Amm2 space group. There are five 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); three equivalent Cr(1); four equivalent Cr(2); one Mn(3); two equivalent Mn(1); and two equivalent Mn(2) atoms. The Zr(1)-Zr(1) bond length is 3.09 Å. There are two shorter (3.07 Å) and one longer (3.09 Å) Zr(1)-Zr(2,2) bond length. There are two shorter (2.95 Å) and one longer (2.98 Å) Zr(1)-Cr(1) bond length. There are two shorter (2.95 Å) and two longer (2.96 Å) Zr(1)-Cr(2) bond lengths. The Zr(1)-Mn(3) bond length is 2.89 Å. Both Zr(1)-Mn(1) bond lengths are 2.95 Å. Both Zr(1)-Mn(2) bond lengths are 2.88 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Mn(1); two equivalent Mn(3); and four equivalent Mn(2) atoms. The Zr(2)-Zr(2) bond length is 3.01 Å. The Zr(2)-Zr(1) bond length is 3.09 Å. Both Zr(2)-Cr(2) bond lengths are 2.93 Å. All Zr(2)-Cr(1) bond lengths are 2.94 Å. The Zr(2)-Mn(1) bond length is 2.93 Å. Both Zr(2)-Mn(3) bond lengths are 2.93 Å. All Zr(2)-Mn(2) bond lengths are 2.94 Å. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Mn(3); two equivalent Mn(1); and two equivalent Mn(2) atoms. There are two shorter (3.07 Å) and one longer (3.09 Å) Zr(1)-Zr(2,2) bond length. There are two shorter (2.95 Å) and one longer (2.98 Å) Zr(1)-Cr(1) bond length. There are two shorter (2.95 Å) and two longer (2.96 Å) Zr(1)-Cr(2) bond lengths. The Zr(1)-Mn(3) bond length is 2.89 Å. Both Zr(1)-Mn(1) bond lengths are 2.95 Å. Both Zr(1)-Mn(2) bond lengths are 2.88 Å. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Cr(1); four equivalent Cr(2); one Mn(3); two equivalent Mn(1); and two equivalent Mn(2) atoms. The Zr(1)-Zr(1) bond length is 3.09 Å. Both Zr(1)-Zr(2) bond lengths are 3.07 Å. There are two shorter (2.95 Å) and one longer (2.98 Å) Zr(1)-Cr(1) bond length. There are two shorter (2.95 Å) and two longer (2.96 Å) Zr(1)-Cr(2) bond lengths. The Zr(1)-Mn(3) bond length is 2.89 Å. Both Zr(1)-Mn(1) bond lengths are 2.95 Å. Both Zr(1)-Mn(2) bond lengths are 2.88 Å. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Cr(2); three equivalent Cr(1); one Mn(1); two equivalent Mn(3); and four equivalent Mn(2) atoms. The Zr(2)-Zr(2) bond length is 3.01 Å. Both Zr(2)-Cr(2) bond lengths are 2.93 Å. All Zr(2)-Cr(1) bond lengths are 2.94 Å. The Zr(2)-Mn(1) bond length is 2.93 Å. Both Zr(2)-Mn(3) bond lengths are 2.93 Å. All Zr(2)-Mn(2) bond lengths are 2.94 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three Zr(1,1); three Zr(2,2); two equivalent Cr(2); one Mn(1); one Mn(3); and two equivalent Mn(2) atoms to form CrZr6Mn4Cr2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Cr6 cuboctahedra, corners with two equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, edges with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, faces with two equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, faces with three equivalent Mn(1)Zr6Cr6 cuboctahedra, faces with three equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, faces with six equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, and faces with six equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra. Both Cr(1)-Cr(2) bond lengths are 2.56 Å. The Cr(1)-Mn(1) bond length is 2.56 Å. The Cr(1)-Mn(3) bond length is 2.46 Å. Both Cr(1)-Mn(2) bond lengths are 2.45 Å. In the second Cr site, Cr(2) is bonded to two equivalent Zr(2); four Zr(1,1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Mn(1) atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, corners with four equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, corners with six equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, edges with two equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, edges with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, faces with two equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, faces with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, faces with four equivalent Mn(1)Zr6Cr6 cuboctahedra, and faces with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra. There is one shorter (2.50 Å) and one longer (2.52 Å) Cr(2)-Cr(2) bond length. There is one shorter (2.51 Å) and one longer (2.53 Å) Cr(2)-Mn(1) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Cr(1); and four equivalent Cr(2) atoms to form MnZr6Cr6 cuboctahedra that share corners with two equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(1)Zr6Cr6 cuboctahedra, corners with eight equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, edges with two equivalent Mn(1)Zr6Cr6 cuboctahedra, edges with four equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, faces with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, and faces with eight equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Cr(1); two equivalent Mn(2); and two equivalent Mn(3) atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with four equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(1)Zr6Cr6 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, corners with six equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, edges with two equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, edges with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, faces with two equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, faces with two equivalent Mn(1)Zr6Cr6 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra, faces with four equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, and faces with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra. There is one shorter (2.45 Å) and one longer (2.57 Å) Mn(2)-Mn(2) bond length. There is one shorter (2.47 Å) and one longer (2.57 Å) Mn(2)-Mn(3) bond length. In the third Mn site, Mn(3) is bonded to two Zr(1,1); four equivalent Zr(2); two equivalent Cr(1); and four equivalent Mn(2) atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, corners with four equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, corners with eight equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, edges with two equivalent Mn(3)Zr6Mn4Cr2 cuboctahedra, edges with four equivalent Mn(1)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(2)Zr6Mn2Cr4 cuboctahedra, faces with six equivalent Cr(1)Zr6Mn4Cr2 cuboctahedra, and faces with eight equivalent Mn(2)Zr6Mn4Cr2 cuboctahedra.