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Title: Materials Data on K2Nb6Ag(PO8)3 by Materials Project

Abstract

K2Nb6Ag(PO8)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.42 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.15 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms.more » There are a spread of Ag–O bond distances ranging from 2.52–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, one Ag1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-686747
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; K2Nb6Ag(PO8)3; Ag-K-Nb-O-P
OSTI Identifier:
1284396
DOI:
https://doi.org/10.17188/1284396

Citation Formats

The Materials Project. Materials Data on K2Nb6Ag(PO8)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284396.
The Materials Project. Materials Data on K2Nb6Ag(PO8)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284396
The Materials Project. 2020. "Materials Data on K2Nb6Ag(PO8)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284396. https://www.osti.gov/servlets/purl/1284396. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1284396,
title = {Materials Data on K2Nb6Ag(PO8)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Nb6Ag(PO8)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.42 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.15 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, one Ag1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom.},
doi = {10.17188/1284396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}