Materials Data on Gd3InO6 by Materials Project
Gd3InO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two 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 2.27–2.65 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. In3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.04 Å) and three longer (2.10 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six equivalent OGd3In trigonal pyramids, edges with three equivalent OGd4 tetrahedra, and an edgeedge with one OGd3In trigonal pyramid. In the second O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In trigonal pyramids that share corners with eight OGd4 tetrahedra, corners with two equivalent OGd3In trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3In trigonal pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one In3+ atom. In the fourth O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In tetrahedra that share corners with eight equivalent OGd4 tetrahedra, corners with four equivalent OGd3In trigonal pyramids, and edges with two equivalent OGd3In trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1290588
- Report Number(s):
- mp-756656
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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