Title: Materials Data on K5Na3Ta4Nb4O20 by Materials Project

Abstract

K5Na3Ta4Nb4O20 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 distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.92 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.92 Å. In the third K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.95 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.94 Å. In the fifth 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 2.63–3.08 Å. In the sixth 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 2.81–3.05 Å. In the seventh K1+ site, K1+ is bonded in amore » 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.97 Å. In the ninth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.94 Å. In the tenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 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 2.67–3.09 Å. In the twelfth 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 2.64–2.91 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.95 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.94 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.93 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.96 Å. In the seventeenth 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 2.75–2.95 Å. In the eighteenth 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 2.53–3.00 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.99 Å. In the twentieth 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 2.65–3.23 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 2.37–2.91 Å. In the second 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 2.27–2.83 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 2.36–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.07 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 2.41–2.89 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 2.37–2.88 Å. In the seventh 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 2.43–2.71 Å. In the eighth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.03 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 2.45–2.70 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 2.42–2.93 Å. In the eleventh Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.68–3.09 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 2.44–2.95 Å. There are sixteen inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–O bond distances ranging from 1.92–2.26 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–O bond distances ranging from 1.94–2.12 Å. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 2.00–2.09 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. In the fifth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.26 Å. In the sixth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ta–O bond distances ranging from 1.95–2.13 Å. In the seventh Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the eighth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the ninth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ta–O bond distances ranging from 1.97–2.15 Å. In the tenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the eleventh Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.96–2.13 Å. In the twelfth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. In the thirteenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.93–2.18 Å. In the fourteenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the fifteenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. In the sixteenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ta–O bond distances ranging from 1.93–2.18 Å. There are sixteen inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Nb–O bond distances ranging from 1.93–2.02 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Nb–O bond distances ranging from 1.96–2.01 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.06 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Nb–O bond distances ranging from 1.92–2.00 Å. In the seventh Nb+3.50+ site, Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the eighth Nb+3.50+ site, Nb+3.50+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyr« less

Authors:

The Materials Project

Publication Date:

Sat Jun 02 00:00:00 EDT 2018

Other Number(s):

mp-1099857

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; K5Na3Ta4Nb4O20; K-Na-Nb-O-Ta

OSTI Identifier:

1733454

DOI:

https://doi.org/10.17188/1733454