Materials Data on Er5(ReO6)2 by Materials Project

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

DOI:https://doi.org/10.17188/1655658· OSTI ID:1655658

Er5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Er–O bond distances ranging from 2.26–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.48 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.19 Å) and four longer (2.30 Å) Er–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ErO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent ErO7 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 Er3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to three Er3+ and one Re+4.50+ atom to form distorted OEr3Re tetrahedra that share corners with ten OEr3Re tetrahedra, a cornercorner with one OEr2Re2 trigonal pyramid, edges with three OEr3Re tetrahedra, and edges with two equivalent OEr2Re2 trigonal pyramids. In the third O2- site, O2- is bonded to two Er3+ and two equivalent Re+4.50+ atoms to form distorted OEr2Re2 trigonal pyramids that share corners with eight OEr3Re tetrahedra, edges with four equivalent OEr3Re tetrahedra, and an edgeedge with one OEr2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with ten OEr3Re tetrahedra, corners with three equivalent OEr2Re2 trigonal pyramids, and edges with four OEr3Re 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: 1655658
• Report Number(s): mp-1213202
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-O-Re
Er5(ReO6)2
crystal structure