U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Gd3AsO7 by Materials Project
Abstract
Gd3AsO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two 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 equivalent AsO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent AsO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Gd–O bond distances ranging from 2.23–2.52 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.80 Å. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of As–O bond distances ranging from 1.85–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent As5+ atoms. In the second O2- site,more »
- Publication Date:
- Other Number(s):
- mp-767398
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Gd-O; Gd3AsO7; crystal structure
- OSTI Identifier:
- 1297576
- DOI:
- https://doi.org/10.17188/1297576
Citation Formats
Materials Data on Gd3AsO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1297576.
Materials Data on Gd3AsO7 by Materials Project. United States. doi:https://doi.org/10.17188/1297576
2020.
"Materials Data on Gd3AsO7 by Materials Project". United States. doi:https://doi.org/10.17188/1297576. https://www.osti.gov/servlets/purl/1297576. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1297576,
title = {Materials Data on Gd3AsO7 by Materials Project},
abstractNote = {Gd3AsO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two 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 equivalent AsO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent AsO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Gd–O bond distances ranging from 2.23–2.52 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.80 Å. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of As–O bond distances ranging from 1.85–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent As5+ atoms. 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 in a 4-coordinate geometry to three Gd3+ and one As5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom.},
doi = {10.17188/1297576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}