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Title: Materials Data on K2Ti8O17 by Materials Project

Abstract

K2Ti8O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. There are nine inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+ and two Ti4+ atoms to form distorted OK2Ti2 tetrahedra that share corners with two equivalent OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-762279
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; K2Ti8O17; K-O-Ti
OSTI Identifier:
1292539
DOI:
10.17188/1292539

Citation Formats

The Materials Project. Materials Data on K2Ti8O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292539.
The Materials Project. Materials Data on K2Ti8O17 by Materials Project. United States. doi:10.17188/1292539.
The Materials Project. 2020. "Materials Data on K2Ti8O17 by Materials Project". United States. doi:10.17188/1292539. https://www.osti.gov/servlets/purl/1292539. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1292539,
title = {Materials Data on K2Ti8O17 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ti8O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+ and two Ti4+ atoms to form distorted OK2Ti2 tetrahedra that share corners with two equivalent OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids.},
doi = {10.17188/1292539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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