DOI: 10.17188/1282555
title: Materials Data on Nd16Zr16O49 by Materials Project

description: Nd16Zr16O49 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Nd sites. In the first Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, and edges with two ZrO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Nd–O bond distances ranging from 2.31–2.59 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. In the third Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, an edgeedge with one NdO6 octahedra, and edges with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.79 Å. In the fifth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of Nd–O bond distances ranging from 2.33–2.64 Å. In the sixth Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with two ZrO5 square pyramids, edges with two NdO7 hexagonal pyramids, and edges with two ZrO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.63 Å. In the seventh Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Nd–O bond distances ranging from 2.32–2.68 Å. In the eighth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.81 Å. In the ninth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with three NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Nd–O bond distances ranging from 2.34–2.61 Å. In the tenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, edges with three NdO7 hexagonal pyramids, edges with two equivalent ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Nd–O bond distances ranging from 2.33–2.59 Å. In the eleventh Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with three NdO7 hexagonal pyramids, edges with three ZrO6 octahedra, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Nd–O bond distances ranging from 2.32–2.65 Å. In the twelfth Nd site, Nd is bonded to six O atoms to form distorted NdO6 octahedra that share corners with two NdO7 hexagonal pyramids, corners with two ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, edges with two NdO7 hexagonal pyramids, and edges with two ZrO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.31–2.58 Å. In the thirteenth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.74 Å. In the fourteenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two equivalent ZrO6 octahedra, and an edgeedge with one ZrO5 square pyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. In the fifteenth Nd site, Nd is bonded to seven O atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO6 octahedra, a cornercorner with one ZrO5 square pyramid, edges with two NdO7 hexagonal pyramids, an edgeedge with one NdO6 octahedra, edges with two ZrO6 octahedra, an edgeedge with one ZrO5 square pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Nd–O bond distances ranging from 2.31–2.65 Å. In the sixteenth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.80 Å. There are sixteen inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with two ZrO6 octahedra, corners with two equivalent ZrO4 tetrahedra, an edgeedge with one NdO6 octahedra, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Zr–O bond distances ranging from 2.13–2.38 Å. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with two ZrO6 octahedra, corners with two equivalent ZrO4 tetrahedra, an edgeedge with one NdO7 hexagonal pyramid, and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Zr–O bond distances ranging from 2.12–2.25 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with two ZrO5 square pyramids, a cornercorner with one ZrO4 tetrahedra, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. In the fourth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the fifth Zr site, Zr is bonded to four O atoms to form ZrO4 tetrahedra that share corners with three NdO7 hexagonal pyramids, a cornercorner with one NdO6 octahedra, and corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Zr–O bond distances ranging from 2.02–2.09 Å. In the sixth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two equivalent ZrO5 square pyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Zr–O bond distances ranging from 2.11–2.27 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zr–O bond distances ranging from 2.10–2.25 Å. In the eighth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, a cornercorner with one ZrO5 trigonal bipyramid, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the ninth Zr site, Zr is bonded in a see-saw-like geometry to four O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, corners with two equivalent ZrO5 trigonal bipyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. In the eleventh Zr site, Zr is bonded to five O atoms to form ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with two ZrO6 octahedra, corners with two ZrO5 square pyramids, a cornercorner with one ZrO5 trigonal bipyramid, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–73°. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. In the twelfth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NdO6 octahedra. The corner-sharing octahedra tilt angles range from 42–73°. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the thirteenth Zr site, Zr is bonded to five O atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 octahedra, corners with three ZrO6 octahedra, corners with two ZrO5 square pyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the fourteenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three ZrO5 square pyramids, and edges with four NdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the fifteenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one NdO7 hexagonal pyramid, a cornercorner with one NdO6 oc