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Title: Materials Data on KTi6O12 by Materials Project

Abstract

KTi6O12 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.33 Å) K–O bond lengths. There are two inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the fourth O2- site, O2-more » is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms.« less

Publication Date:
Other Number(s):
mp-765472
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; KTi6O12; K-O-Ti
OSTI Identifier:
1296067
DOI:
10.17188/1296067

Citation Formats

The Materials Project. Materials Data on KTi6O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296067.
The Materials Project. Materials Data on KTi6O12 by Materials Project. United States. doi:10.17188/1296067.
The Materials Project. 2020. "Materials Data on KTi6O12 by Materials Project". United States. doi:10.17188/1296067. https://www.osti.gov/servlets/purl/1296067. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1296067,
title = {Materials Data on KTi6O12 by Materials Project},
author = {The Materials Project},
abstractNote = {KTi6O12 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.33 Å) K–O bond lengths. There are two inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms.},
doi = {10.17188/1296067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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