Materials Data on Gd3SbO7 by Materials Project

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

DOI:https://doi.org/10.17188/1306183· OSTI ID:1306183

Gd3SbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two SbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent GdO7 hexagonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Gd–O bond distances ranging from 2.33–2.53 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.90 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with two SbO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with two SbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Gd–O bond distances ranging from 2.24–2.46 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent GdO7 hexagonal pyramids, corners with two equivalent SbO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, edges with two equivalent GdO7 hexagonal pyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent GdO7 hexagonal pyramids, corners with two equivalent SbO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Sb5+ atom. In the third O2- site, O2- is bonded to three Gd3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Sb tetrahedra. In the fourth O2- site, O2- is bonded to three Gd3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh 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: 1306183
• Report Number(s): mp-779260
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-O-Sb
Gd3SbO7
crystal structure