Title: Materials Data on K5Na3Nb4(WO5)4 by Materials Project

Abstract

K5Na3Nb4(WO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.20 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.24 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.89 Å. In the fourth 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 2.70–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.04 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.91 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to eightmore » O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.96 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.20 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.87 Å. In the tenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.27 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.87 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. In the fourteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.14 Å. In the fifteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.30 Å. In the sixteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.97 Å. In the seventeenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.84 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.91 Å. In the nineteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.14 Å. In the twentieth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.06 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.79 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.01 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.07 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.98 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.05 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.61 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.95 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.04 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.99 Å. There are sixteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the third Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.01 Å. In the fifth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Nb–O bond distances ranging from 1.91–1.95 Å. In the sixth Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–40°. There is two shorter (1.89 Å) and two longer (2.01 Å) Nb–O bond length. In the seventh Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Nb–O bond distances ranging from 1.92–1.98 Å. In the eighth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Nb–O bond distances ranging from 1.88–2.00 Å. In the ninth Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Nb–O bond distances ranging from 1.92–2.01 Å. In the tenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Nb–O bond distances ranging from 1.89–2.01 Å. In the eleventh Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–21°. There is three shorter (1.93 Å) and one longer (1.98 Å) Nb–O bond length. In the twelfth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Nb–O bond distances ranging from 1.88–2.01 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Nb–O bond distances ranging from 1.90–1.93 Å. In the fourteenth Nb5+ site, Nb5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.90–2.01 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. In the sixteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Nb–O bond distances ranging from 1.88–2.00 Å. There are sixteen inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of W–O bond distances ranging from 2.07–2.25 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of W–O bond distances ranging from 2.05–2.26 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of W–O bond distances ranging from 2.05–2.29 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of W–O bond distances ranging from 2.05–2.21 Å. In the fifth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of W–O bond distances ranging from 2.05–2.21 Å. In the sixth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of W–O bond di« less

Authors:

The Materials Project

Publication Date:

Tue Jun 05 00:00:00 EDT 2018

Other Number(s):

mp-1076208

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; K5Na3Nb4(WO5)4; K-Na-Nb-O-W

OSTI Identifier:

1476004

DOI:

https://doi.org/10.17188/1476004