U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Gd3AsO7 by Materials Project
Abstract
Gd3AsO7 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.57 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.89 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two AsO6 octahedra, edges with two AsO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Gd–O bond distances ranging from 2.22–2.46 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of As–O bond distances ranging from 1.85–1.98 Å. In the second As5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-767515
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Gd3AsO7; As-Gd-O
- OSTI Identifier:
- 1297666
- DOI:
- https://doi.org/10.17188/1297666
Citation Formats
The Materials Project. Materials Data on Gd3AsO7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1297666.
The Materials Project. Materials Data on Gd3AsO7 by Materials Project. United States. doi:https://doi.org/10.17188/1297666
The Materials Project. 2017.
"Materials Data on Gd3AsO7 by Materials Project". United States. doi:https://doi.org/10.17188/1297666. https://www.osti.gov/servlets/purl/1297666. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1297666,
title = {Materials Data on Gd3AsO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3AsO7 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.57 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.89 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two AsO6 octahedra, edges with two AsO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Gd–O bond distances ranging from 2.22–2.46 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of As–O bond distances ranging from 1.85–1.98 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom. 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 in a 4-coordinate geometry to three Gd3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two As5+ 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.},
doi = {10.17188/1297666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}