Materials Data on Gd2O3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280260· OSTI ID:1280260

Gd2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Gd–O bond distances ranging from 2.26–2.52 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.81 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Gd3+ atoms to form distorted OGd5 trigonal bipyramids that share corners with seven OGd4 tetrahedra, corners with two equivalent OGd4 trigonal pyramids, edges with two equivalent OGd6 octahedra, edges with three OGd4 tetrahedra, edges with two equivalent OGd5 trigonal bipyramids, and edges with three equivalent OGd4 trigonal pyramids. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share a cornercorner with one OGd6 octahedra, corners with four OGd4 tetrahedra, corners with five equivalent OGd5 trigonal bipyramids, corners with three equivalent OGd4 trigonal pyramids, edges with two equivalent OGd6 octahedra, edges with two equivalent OGd4 tetrahedra, and an edgeedge with one OGd5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the third O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with two equivalent OGd6 octahedra, corners with four OGd4 tetrahedra, corners with two equivalent OGd5 trigonal bipyramids, corners with six equivalent OGd4 trigonal pyramids, an edgeedge with one OGd6 octahedra, an edgeedge with one OGd4 tetrahedra, and edges with two equivalent OGd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 trigonal pyramids that share a cornercorner with one OGd6 octahedra, corners with nine OGd4 tetrahedra, corners with two equivalent OGd5 trigonal bipyramids, corners with two equivalent OGd4 trigonal pyramids, edges with three equivalent OGd5 trigonal bipyramids, and edges with two equivalent OGd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the fifth O2- site, O2- is bonded to six Gd3+ atoms to form OGd6 octahedra that share corners with six OGd4 tetrahedra, corners with two equivalent OGd4 trigonal pyramids, edges with two equivalent OGd6 octahedra, edges with six OGd4 tetrahedra, and edges with four equivalent OGd5 trigonal bipyramids.

• 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: 1280260
• Report Number(s): mp-643084
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-O
Gd2O3
crystal structure