Materials Data on Y5(ReO6)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282814· OSTI ID:1282814

Y5Re2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.22 Å) and four longer (2.32 Å) Y–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent YO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Re+4.50+ atoms to form distorted OY2Re2 tetrahedra that share corners with eight OY4 tetrahedra and edges with five OY3Re tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OY3Re tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1282814
• Report Number(s): mp-675733
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Re-Y
Y5(ReO6)2
crystal structure