Materials Data on K5Na3Ta3Nb5O20 by Materials Project
K5Na3Ta3Nb5O20 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 2.82–3.00 Å. In the second 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 2.81–3.18 Å. In the third 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 2.58–3.03 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 2.82–2.97 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 2.64–3.15 Å. In the sixth 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 2.73–3.00 Å. In the seventh 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 2.66–3.09 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 2.78–2.97 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 2.69–2.95 Å. In the tenth 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 2.73–3.03 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 2.66–3.12 Å. In the twelfth 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 2.74–2.94 Å. In the thirteenth 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 2.78–2.93 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 2.81–2.93 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 2.72–2.99 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 2.78–3.00 Å. In the seventeenth 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 2.76–3.13 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 2.53–2.99 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 2.79–3.03 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 2.65–3.27 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 2.38–2.94 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 2.31–2.86 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 2.37–3.03 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 2.65–3.09 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 2.40–2.91 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 2.38–2.96 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 2.45–2.68 Å. In the eighth 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 2.48–2.88 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 2.48–2.73 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 2.42–2.92 Å. In the eleventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 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 2.45–2.98 Å. There are twelve inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ 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 3–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.27 Å. In the second Ta+4.33+ site, Ta+4.33+ 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 1.95–2.12 Å. In the third Ta+4.33+ site, Ta+4.33+ 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 1.92–2.27 Å. In the fourth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.16 Å. In the fifth Ta+4.33+ site, Ta+4.33+ 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 1.95–2.12 Å. In the sixth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.99–2.07 Å. In the seventh Ta+4.33+ site, Ta+4.33+ 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 1.94–2.16 Å. In the eighth Ta+4.33+ site, Ta+4.33+ 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 1.94–2.16 Å. In the ninth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 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 1.95–2.19 Å. In the tenth Ta+4.33+ site, Ta+4.33+ 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 1.93–2.16 Å. In the eleventh Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 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 1.97–2.10 Å. In the twelfth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. There are twenty inequivalent Nb+3.80+ sites. In the first Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the second Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 2.03–2.20 Å. In the third Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.00–2.12 Å. In the fourth Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 2.00–2.26 Å. In the fifth Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the sixth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the seventh Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the eighth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the ninth Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the tenth Nb+3.80+ site, Nb+3.80+ 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 20–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.01 Å. In the eleventh Nb+3.80+ site, Nb+3
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1675626
- Report Number(s):
- mp-1077704
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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