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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-767515
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Gd3AsO7; As-Gd-O
OSTI Identifier:
1297666
DOI:
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:10.17188/1297666.
The Materials Project. 2017. "Materials Data on Gd3AsO7 by Materials Project". United States. doi: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 = {2017},
month = {7}
}

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