DOI: 10.17188/1475981
title: Materials Data on K5Na3Ta7NbO20 by Materials Project

description: K5Na3Ta7NbO20 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 2.76–2.92 Å. In the second 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 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 2.74–2.95 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 2.78–2.89 Å. In the fifth 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 2.69–3.20 Å. In the sixth 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 2.75–2.97 Å. In the seventh 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 2.78–3.13 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 2.73–2.94 Å. In the ninth 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 2.67–2.99 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 2.75–2.97 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 2.61–2.92 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 2.77–2.90 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 2.73–2.94 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 2.75–2.92 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 2.78–2.96 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 2.72–2.89 Å. In the seventeenth 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 eighteenth 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 2.72–3.02 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 2.74–2.95 Å. In the twentieth 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 2.70–3.00 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-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 2.63–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–3.12 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 2.62–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.05 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 2.38–2.90 Å. In the seventh Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.02 Å. In the eighth 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 2.51–3.09 Å. In the ninth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. In the tenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.95 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 2.67–3.07 Å. In the twelfth 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 2.57–2.95 Å. There are twenty-eight inequivalent Ta+3.86+ sites. In the first Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–O bond distances ranging from 2.01–2.07 Å. In the second Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ta–O bond distances ranging from 2.00–2.08 Å. In the third Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 Å. In the fourth Ta+3.86+ site, Ta+3.86+ 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 1–2°. There are a spread of Ta–O bond distances ranging from 1.99–2.07 Å. In the fifth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one TaO4 trigonal pyramid, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ta–O bond distances ranging from 2.01–2.06 Å. In the sixth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 2.01–2.09 Å. In the seventh Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–O bond distances ranging from 2.01–2.06 Å. In the eighth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the ninth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–O bond distances ranging from 2.01–2.11 Å. In the tenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the eleventh Ta+3.86+ site, Ta+3.86+ 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 1–2°. There are a spread of Ta–O bond distances ranging from 2.00–2.10 Å. In the twelfth Ta+3.86+ site, Ta+3.86+ 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 2.01–2.04 Å. In the thirteenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.16 Å. In the fourteenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the fifteenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 Å. In the sixteenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ta–O bond distances ranging from 2.01–2.04 Å. In the seventeenth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.02 Å. In the eighteenth Ta+3.86+ site, Ta+3.86+ is bonded to four O2- atoms to form TaO4 trigonal pyramids that share corners with two TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ta–O bond distances ranging from 1.87–1.94 Å. In the nineteenth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the twentieth Ta+3.86+ site, Ta+3.86+ is bonded to four O2- atoms to form corner-sharing TaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ta–O bond distances ranging from 1.87–2.01 Å. In the twenty-first Ta+3.86+ site, Ta+3.86+ is bonded to four O2- atoms to form distorted TaO4 trigonal pyramids that share corners with two TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ta–O bond distances ranging from 1.93–1.98 Å. In the twenty-second Ta+3.86+ site, Ta+3.86+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–1.98 Å. In the twenty-third Ta+3.86+ site, Ta+3.86+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.00 Å. In the twenty-fourth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.02 Å. In the twenty-fifth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the twenty-sixth Ta+3.86+ site, Ta+3.86+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–1.97 Å. In the twenty-seventh Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the twenty-eighth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.