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Title: Materials Data on KTi3FeO8 by Materials Project

Abstract

KTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.06 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. Theremore » are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ti4+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-1223303
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; KTi3FeO8; Fe-K-O-Ti
OSTI Identifier:
1662522
DOI:
https://doi.org/10.17188/1662522

Citation Formats

The Materials Project. Materials Data on KTi3FeO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662522.
The Materials Project. Materials Data on KTi3FeO8 by Materials Project. United States. doi:https://doi.org/10.17188/1662522
The Materials Project. 2019. "Materials Data on KTi3FeO8 by Materials Project". United States. doi:https://doi.org/10.17188/1662522. https://www.osti.gov/servlets/purl/1662522. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662522,
title = {Materials Data on KTi3FeO8 by Materials Project},
author = {The Materials Project},
abstractNote = {KTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.06 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ti4+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti4+ atoms.},
doi = {10.17188/1662522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}