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Title: Materials Data on Ho3TaO7 by Materials Project

Abstract

Ho3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.39 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ho–O bond distances ranging from 2.21–2.45 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- ismore » bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OHo3Ta tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-31416
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; Ho3TaO7; Ho-O-Ta
OSTI Identifier:
1205641
DOI:
10.17188/1205641

Citation Formats

The Materials Project. Materials Data on Ho3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205641.
The Materials Project. Materials Data on Ho3TaO7 by Materials Project. United States. doi:10.17188/1205641.
The Materials Project. 2020. "Materials Data on Ho3TaO7 by Materials Project". United States. doi:10.17188/1205641. https://www.osti.gov/servlets/purl/1205641. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205641,
title = {Materials Data on Ho3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.39 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ho–O bond distances ranging from 2.21–2.45 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OHo3Ta tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ta5+ atom.},
doi = {10.17188/1205641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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