Materials Data on Gd3MoO7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753171· OSTI ID:1753171

Gd3MoO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first 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 2.33–2.68 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three GdO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Gd–O bond distances ranging from 2.32–2.60 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three GdO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Gd–O bond distances ranging from 2.24–2.57 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–O bond distances ranging from 1.89–2.12 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 Mo5+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with eight OGd4 tetrahedra and edges with two OGd3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Mo5+ atom to form a mixture of corner and edge-sharing OGd3Mo tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Mo5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Mo5+ atom.

• 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: 1753171
• Report Number(s): mp-1204194
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-Mo-O
Gd3MoO7
crystal structure