DOI: 10.17188/1284332
title: Materials Data on Zr25Sc6O59 by Materials Project

description: Sc6Zr25O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sc sites. In the first Sc site, Sc is bonded to seven O atoms to form distorted ScO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids and edges with four ZrO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.13–2.28 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.36 Å. In the third Sc site, Sc is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Sc–O bond distances ranging from 2.15–2.39 Å. In the fourth Sc site, Sc is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Sc–O bond distances ranging from 2.14–2.42 Å. In the fifth Sc site, Sc is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.42 Å. In the sixth Sc site, Sc is bonded to seven O atoms to form distorted ScO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.15–2.22 Å. In the seventh Sc site, Sc is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.38 Å. In the eighth Sc site, Sc is bonded to seven O atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ScO7 pentagonal bipyramid, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.11–2.29 Å. In the ninth Sc site, Sc is bonded to seven O atoms to form distorted ScO7 pentagonal bipyramids that share corners with three ZrO7 pentagonal bipyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.11–2.27 Å. In the tenth Sc site, Sc is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.26 Å. In the eleventh Sc site, Sc is bonded to seven O atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, and edges with four ZrO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.13–2.32 Å. In the twelfth Sc site, Sc is bonded to seven O atoms to form distorted ScO7 pentagonal bipyramids that share corners with three ZrO7 pentagonal bipyramids, an edgeedge with one ScO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.10–2.37 Å. There are fifty inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.37 Å. In the second Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, and edges with four ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.23 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the fourth Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three ZrO7 pentagonal bipyramids, an edgeedge with one ScO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. In the fifth Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, edges with two ScO7 pentagonal bipyramids, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.27 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.60 Å. In the seventh Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with two ScO7 pentagonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.12–2.22 Å. In the eighth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.03–2.31 Å. In the ninth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.66 Å. In the tenth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.33 Å. In the eleventh Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with two ScO7 pentagonal bipyramids, an edgeedge with one ScO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.08–2.31 Å. In the twelfth Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ScO7 pentagonal bipyramid, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.24 Å. In the thirteenth Zr site, Zr is bonded to seven O atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.10–2.29 Å. In the fourteenth Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three ZrO7 pentagonal bipyramids, an edgeedge with one ScO7 pentagonal bipyramid, and edges with two ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.26 Å. In the fifteenth Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.14–2.22 Å. In the sixteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.60 Å. In the seventeenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.59 Å. In the eighteenth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. In the nineteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.56 Å. In the twentieth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.22 Å. In the twenty-first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.68 Å. In the twenty-second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.59 Å. In the twenty-third Zr site, Zr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.36 Å. In the twenty-fourth Zr site, Zr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.33 Å. In the twenty-fifth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.35 Å. In the twenty-sixth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. In the twenty-seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.63 Å. In the twenty-eighth Zr site, Zr is bonded to seven O atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.13–2.21 Å. In the twenty-ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.55 Å. In the thirtieth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.55 Å. In the thirty-first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.61 Å. In the thirty-second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.66 Å. In the thirty-third Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. In the thirty-fourth Zr site, Zr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.33 Å. In the thirty-fifth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.23 Å. In the thirty-sixth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.36 Å. In the thirty-seventh Zr site, Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with two ZrO7 pentagonal bipyramids, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.10–2.23 Å. In the thirty-eighth Zr site, Zr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. In the thirty-ninth Zr site, Zr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.35 Å. In the fortieth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.39 Å. In the forty-first Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.73 Å. In the forty-second Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.29 Å. In the forty-third Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.50 Å. In the forty-fourth Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.41 Å. In the forty-fifth Zr site, Zr is bonded in a 8-coordinate geometry to eigh