Materials Data on Zr6O11 by Materials Project

Abstract

Zr6O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. In the third Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the fifth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the sixth Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.39 Å) Zr–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.67+ atoms. In the second O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.