Materials Data on Gd3TaO7 by Materials Project
Gd3TaO7 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 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Gd–O bond distances ranging from 2.33–2.48 Å. In the second 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 2.26–2.81 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Gd–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 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 Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ 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:
- 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:
- 1306391
- Report Number(s):
- mp-779424
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Gd3TaO7 by Materials Project
Materials Data on Gd3TaO7 by Materials Project