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Title: Materials Data on HoTiO3 by Materials Project

Abstract

HoTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.71 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OHo2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ti3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-755236
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; HoTiO3; Ho-O-Ti
OSTI Identifier:
1289842
DOI:
10.17188/1289842

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HoTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289842.
Persson, Kristin, & Project, Materials. Materials Data on HoTiO3 by Materials Project. United States. doi:10.17188/1289842.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HoTiO3 by Materials Project". United States. doi:10.17188/1289842. https://www.osti.gov/servlets/purl/1289842. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289842,
title = {Materials Data on HoTiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HoTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.71 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OHo2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1289842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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