Materials Data on Gd3TaO7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1300067· OSTI ID:1300067

Gd3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.38 Å) and two longer (2.42 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Gd–O bond distances ranging from 2.27–2.69 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ta5+ atom to form distorted OGd3Ta tetrahedra that share corners with four equivalent OGd4 tetrahedra and edges with four OGd3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 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: 1300067
• Report Number(s): mp-770748
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-O-Ta
Gd3TaO7
crystal structure