Title: Materials Data on K7Nb14(P3O20)3 by Materials Project

Abstract

K7Nb14P9O60 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.00–3.23 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. In the third K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with eight NbO6 octahedra and edges with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of K–O bond distances ranging from 2.96–3.00 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.18 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to fourteen O atoms. There are a spread of K–O bond distances ranging from 2.91–3.31 Å. There are five inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms tomore » 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 0–34°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with three NbO6 octahedra, and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.09 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four NbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the fifth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Nb atoms. In the second O site, O is bonded in a linear geometry to two Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Nb, and one P atom. In the fifth O site, O is bonded in a linear geometry to two equivalent K and two equivalent Nb atoms. In the sixth O site, O is bonded in a distorted linear geometry to one K, one Nb, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Nb, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the ninth O site, O is bonded in a distorted linear geometry to one K and two equivalent Nb atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Nb, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Nb, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Nb, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two K, one Nb, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one K, one Nb, and one P atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one K and two Nb atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Nb atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Nb atoms.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1212978

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; K7Nb14(P3O20)3; K-Nb-O-P

OSTI Identifier:

1664220

DOI:

https://doi.org/10.17188/1664220