Materials Data on Gd2Si2O7 by Materials Project
Gd2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three equivalent GdO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two Si4+ atoms.
- 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:
- 1189749
- Report Number(s):
- mp-13775
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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