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Title: Materials Data on K3Sb5O14 by Materials Project

Abstract

K3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.59 Å) and one longer (3.06 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2-more » atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557989
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; K3Sb5O14; K-O-Sb
OSTI Identifier:
1270110
DOI:
10.17188/1270110

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Sb5O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270110.
Persson, Kristin, & Project, Materials. Materials Data on K3Sb5O14 by Materials Project. United States. doi:10.17188/1270110.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Sb5O14 by Materials Project". United States. doi:10.17188/1270110. https://www.osti.gov/servlets/purl/1270110. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270110,
title = {Materials Data on K3Sb5O14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.59 Å) and one longer (3.06 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.},
doi = {10.17188/1270110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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