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Title: Materials Data on K6Ti2O7 by Materials Project

Abstract

K6Ti2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.21 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Ti4+more » atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-5455
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; K6Ti2O7; K-O-Ti
OSTI Identifier:
1267069
DOI:
https://doi.org/10.17188/1267069

Citation Formats

The Materials Project. Materials Data on K6Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267069.
The Materials Project. Materials Data on K6Ti2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1267069
The Materials Project. 2020. "Materials Data on K6Ti2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1267069. https://www.osti.gov/servlets/purl/1267069. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267069,
title = {Materials Data on K6Ti2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K6Ti2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.21 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom.},
doi = {10.17188/1267069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}