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Title: Materials Data on K3Nb3(BO6)2 by Materials Project

Abstract

K3Nb3B2O12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.30 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.22 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.28 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Nb–O bond distances ranging from 1.86–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There aremore » a spread of Nb–O bond distances ranging from 1.86–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.86–2.20 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.20 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557711
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; K3Nb3(BO6)2; B-K-Nb-O
OSTI Identifier:
1269968
DOI:
10.17188/1269968

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Nb3(BO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269968.
Persson, Kristin, & Project, Materials. Materials Data on K3Nb3(BO6)2 by Materials Project. United States. doi:10.17188/1269968.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Nb3(BO6)2 by Materials Project". United States. doi:10.17188/1269968. https://www.osti.gov/servlets/purl/1269968. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269968,
title = {Materials Data on K3Nb3(BO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Nb3B2O12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.30 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.22 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.28 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Nb–O bond distances ranging from 1.86–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.86–2.20 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.20 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1269968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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