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Title: Materials Data on KTiNbO5 by Materials Project

Abstract

KTiNbO5 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 2.82–3.14 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.79–2.31 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometrymore » to two equivalent K1+, one Ti4+, and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1223343
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; KTiNbO5; K-Nb-O-Ti
OSTI Identifier:
1738973
DOI:
https://doi.org/10.17188/1738973

Citation Formats

The Materials Project. Materials Data on KTiNbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738973.
The Materials Project. Materials Data on KTiNbO5 by Materials Project. United States. doi:https://doi.org/10.17188/1738973
The Materials Project. 2020. "Materials Data on KTiNbO5 by Materials Project". United States. doi:https://doi.org/10.17188/1738973. https://www.osti.gov/servlets/purl/1738973. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738973,
title = {Materials Data on KTiNbO5 by Materials Project},
author = {The Materials Project},
abstractNote = {KTiNbO5 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 2.82–3.14 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.79–2.31 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, one Ti4+, and one Nb5+ atom.},
doi = {10.17188/1738973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}