DOI: 10.17188/1282516
title: Materials Data on Mg2Zr14O5 by Materials Project

description: Mg2Zr14O5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with six equivalent MgMg6Zr6 cuboctahedra, corners with three equivalent OZr4 trigonal pyramids, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with three equivalent OZr4 trigonal pyramids, and faces with six equivalent MgMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. There are three shorter (3.14 Å) and three longer (3.23 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with three equivalent ZrZr12 cuboctahedra, corners with six equivalent MgMg6Zr6 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with nine ZrZr12 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with six equivalent ZrMg3Zr9 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. There are three shorter (3.26 Å) and three longer (3.27 Å) Mg–Zr bond lengths. There are twenty-two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent O atoms. All Zr–O bond lengths are 2.20 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to three equivalent Zr and three equivalent O atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–O bond lengths are 2.24 Å. In the third Zr site, Zr is bonded in a single-bond geometry to three equivalent Mg and one O atom. The Zr–O bond length is 2.05 Å. In the fourth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.24 Å. In the fifth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the sixth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are three shorter (3.23 Å) and six longer (3.24 Å) Zr–Zr bond lengths. In the seventh Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the eighth Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with three equivalent MgMg6Zr6 cuboctahedra, corners with nine ZrZr12 cuboctahedra, edges with three equivalent MgMg6Zr6 cuboctahedra, edges with twenty-one ZrZr12 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. In the ninth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the tenth Zr site, Zr is bonded to three equivalent Mg and nine Zr atoms to form ZrMg3Zr9 cuboctahedra that share corners with nine ZrZr12 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with fifteen ZrZr12 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the eleventh Zr site, Zr is bonded in a rectangular see-saw-like geometry to four O atoms. There are one shorter (2.05 Å) and three longer (2.30 Å) Zr–O bond lengths. In the twelfth Zr site, Zr is bonded in a single-bond geometry to three equivalent Mg and one O atom. The Zr–O bond length is 2.04 Å. In the thirteenth Zr site, Zr is bonded in a rectangular see-saw-like geometry to four O atoms. There are one shorter (2.05 Å) and three longer (2.29 Å) Zr–O bond lengths. In the fourteenth Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are one shorter (2.05 Å) and three longer (2.29 Å) Zr–O bond lengths. In the fifteenth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.24 Å. In the sixteenth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the seventeenth Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with three equivalent MgMg6Zr6 cuboctahedra, corners with nine ZrZr12 cuboctahedra, edges with three equivalent MgMg6Zr6 cuboctahedra, edges with twenty-one ZrMg3Zr9 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. In the eighteenth Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with twelve ZrZr12 cuboctahedra, edges with twenty-four ZrMg3Zr9 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the nineteenth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.24 Å. In the twentieth Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are three shorter (3.23 Å) and six longer (3.24 Å) Zr–Zr bond lengths. In the twenty-first Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. In the twenty-second Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with three equivalent MgMg6Zr6 cuboctahedra, corners with nine ZrZr12 cuboctahedra, edges with three equivalent MgMg6Zr6 cuboctahedra, edges with twenty-one ZrZr12 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Zr atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Zr atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Zr atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Zr atoms. In the fifth O site, O is bonded to four Zr atoms to form distorted OZr4 trigonal pyramids that share corners with three equivalent MgMg6Zr6 cuboctahedra, corners with six equivalent OZr4 trigonal pyramids, and edges with three equivalent MgMg6Zr6 cuboctahedra.