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Title: Materials Data on Er3TaO7 by Materials Project

Abstract

Er3TaO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.81 Å. In the third Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Er–O bond distances ranging from 2.18–2.41 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 cornersmore » with two equivalent TaO6 octahedra, corners with four ErO7 pentagonal bipyramids, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two 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 ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-756277
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; Er3TaO7; Er-O-Ta
OSTI Identifier:
1290462
DOI:
10.17188/1290462

Citation Formats

The Materials Project. Materials Data on Er3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290462.
The Materials Project. Materials Data on Er3TaO7 by Materials Project. United States. doi:10.17188/1290462.
The Materials Project. 2020. "Materials Data on Er3TaO7 by Materials Project". United States. doi:10.17188/1290462. https://www.osti.gov/servlets/purl/1290462. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290462,
title = {Materials Data on Er3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Er3TaO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.81 Å. In the third Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Er–O bond distances ranging from 2.18–2.41 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 ErO7 pentagonal bipyramids, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two 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 ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.},
doi = {10.17188/1290462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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