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Title: Materials Data on K3Nb7O19 by Materials Project

Abstract

K3Nb7O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.85 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.42 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.94–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb5+ site, Nb5+ is bondedmore » to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.87–2.31 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Nb–O bond distances ranging from 1.85–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Nb–O bond distances ranging from 1.86–2.29 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Nb5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-758004
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; K3Nb7O19; K-Nb-O
OSTI Identifier:
1290957
DOI:
10.17188/1290957

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Nb7O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290957.
Persson, Kristin, & Project, Materials. Materials Data on K3Nb7O19 by Materials Project. United States. doi:10.17188/1290957.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Nb7O19 by Materials Project". United States. doi:10.17188/1290957. https://www.osti.gov/servlets/purl/1290957. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290957,
title = {Materials Data on K3Nb7O19 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Nb7O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.85 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.42 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.94–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.87–2.31 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Nb–O bond distances ranging from 1.85–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Nb–O bond distances ranging from 1.86–2.29 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Nb5+ atoms.},
doi = {10.17188/1290957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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