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Title: Materials Data on K3TiO4F3 by Materials Project

Abstract

K3TiO4F3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four O and three F atoms to form distorted KO4F3 pentagonal bipyramids that share corners with five equivalent TiO4F3 pentagonal bipyramids, corners with two equivalent OK3TiO trigonal bipyramids, and an edgeedge with one TiO4F3 pentagonal bipyramid. There are two shorter (2.73 Å) and two longer (2.82 Å) K–O bond lengths. There are two shorter (2.58 Å) and one longer (2.66 Å) K–F bond lengths. In the second K site, K is bonded in a 10-coordinate geometry to six O and four F atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. There are two shorter (2.79 Å) and two longer (2.96 Å) K–F bond lengths. Ti is bonded to four O and three F atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent KO4F3 pentagonal bipyramids, corners with two equivalent OK3TiO trigonal bipyramids, and an edgeedge with one KO4F3 pentagonal bipyramid. There is two shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There is two shorter (1.97 Å) and one longer (2.01more » Å) Ti–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one Ti, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded to three K, one Ti, and one O atom to form distorted OK3TiO trigonal bipyramids that share corners with four equivalent FK5Ti octahedra, a cornercorner with one KO4F3 pentagonal bipyramid, a cornercorner with one TiO4F3 pentagonal bipyramid, corners with two equivalent OK3TiO trigonal bipyramids, an edgeedge with one FK5Ti octahedra, and an edgeedge with one OK3TiO trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–45°. There are two inequivalent F sites. In the first F site, F is bonded to five K and one Ti atom to form distorted FK5Ti octahedra that share corners with eight equivalent OK3TiO trigonal bipyramids, edges with two equivalent FK5Ti octahedra, and edges with two equivalent OK3TiO trigonal bipyramids. In the second F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Ti atom.« less

Authors:
Publication Date:
Other Number(s):
mp-6305
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3TiO4F3; F-K-O-Ti
OSTI Identifier:
1278990
DOI:
https://doi.org/10.17188/1278990

Citation Formats

The Materials Project. Materials Data on K3TiO4F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278990.
The Materials Project. Materials Data on K3TiO4F3 by Materials Project. United States. doi:https://doi.org/10.17188/1278990
The Materials Project. 2020. "Materials Data on K3TiO4F3 by Materials Project". United States. doi:https://doi.org/10.17188/1278990. https://www.osti.gov/servlets/purl/1278990. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1278990,
title = {Materials Data on K3TiO4F3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3TiO4F3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four O and three F atoms to form distorted KO4F3 pentagonal bipyramids that share corners with five equivalent TiO4F3 pentagonal bipyramids, corners with two equivalent OK3TiO trigonal bipyramids, and an edgeedge with one TiO4F3 pentagonal bipyramid. There are two shorter (2.73 Å) and two longer (2.82 Å) K–O bond lengths. There are two shorter (2.58 Å) and one longer (2.66 Å) K–F bond lengths. In the second K site, K is bonded in a 10-coordinate geometry to six O and four F atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. There are two shorter (2.79 Å) and two longer (2.96 Å) K–F bond lengths. Ti is bonded to four O and three F atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent KO4F3 pentagonal bipyramids, corners with two equivalent OK3TiO trigonal bipyramids, and an edgeedge with one KO4F3 pentagonal bipyramid. There is two shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There is two shorter (1.97 Å) and one longer (2.01 Å) Ti–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one Ti, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded to three K, one Ti, and one O atom to form distorted OK3TiO trigonal bipyramids that share corners with four equivalent FK5Ti octahedra, a cornercorner with one KO4F3 pentagonal bipyramid, a cornercorner with one TiO4F3 pentagonal bipyramid, corners with two equivalent OK3TiO trigonal bipyramids, an edgeedge with one FK5Ti octahedra, and an edgeedge with one OK3TiO trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–45°. There are two inequivalent F sites. In the first F site, F is bonded to five K and one Ti atom to form distorted FK5Ti octahedra that share corners with eight equivalent OK3TiO trigonal bipyramids, edges with two equivalent FK5Ti octahedra, and edges with two equivalent OK3TiO trigonal bipyramids. In the second F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Ti atom.},
doi = {10.17188/1278990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}