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Title: Materials Data on KTaTiO5 by Materials Project

Abstract

KTiTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.21 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Ti–O bond distances ranging from 1.79–2.28 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TaO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Ta–O bond distances ranging from 1.82–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ta5+ atom. In the third O2- site, O2-more » is bonded in a linear geometry to two equivalent K1+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti4+, and one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223394
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; KTaTiO5; K-O-Ta-Ti
OSTI Identifier:
1747830
DOI:
https://doi.org/10.17188/1747830

Citation Formats

The Materials Project. Materials Data on KTaTiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747830.
The Materials Project. Materials Data on KTaTiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1747830
The Materials Project. 2020. "Materials Data on KTaTiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1747830. https://www.osti.gov/servlets/purl/1747830. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747830,
title = {Materials Data on KTaTiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {KTiTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.21 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Ti–O bond distances ranging from 1.79–2.28 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TaO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Ta–O bond distances ranging from 1.82–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent K1+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti4+, and one Ta5+ atom.},
doi = {10.17188/1747830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}