Materials Data on K5Na3Ta2Nb6O20 by Materials Project

Abstract

K5Na3Ta2Nb6O20 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 2.81–3.02 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 2.75–2.97 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 2.58–3.12 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 2.71–3.00 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 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 2.76–3.02 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 2.66–3.04 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 2.78–3.09 Å. In the ninth 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 2.67–2.97 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 2.73–3.05 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 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.05 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 2.76–2.96 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 2.82–2.99 Å. In the fifteenth 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 2.70–3.02 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 2.80–3.12 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 2.74–2.98 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 2.54–2.98 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 2.77–3.04 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 2.65–3.21 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 2.37–2.96 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 2.30–2.91 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 2.37–3.02 Å. In the fourth 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 2.32–3.08 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 2.41–2.92 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 2.40–2.96 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 2.46–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.06 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 2.48–2.72 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 2.45–2.95 Å. In the eleventh 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 2.32–2.93 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 2.43–2.98 Å. There are eight inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ta–O bond distances ranging from 1.95–2.27 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, a cornercorner with one NbO4 tetrahedra, 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 1.99–2.10 Å. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three 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 1.92–2.23 Å. In the fourth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ta–O bond distances ranging from 2.00–2.10 Å. In the fifth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.96–2.10 Å. In the sixth Ta4+ site, Ta4+ 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 4–7°. There are a spread of Ta–O bond distances ranging from 1.98–2.12 Å. In the seventh Ta4+ site, Ta4+ 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 2–11°. There are a spread of Ta–O bond distances ranging from 1.92–2.21 Å. In the eighth Ta4+ site, Ta4+ 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 0–8°. There are a spread of Ta–O bond distances ranging from 1.99–2.12 Å. There are twenty-four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Nb–O bond distances ranging from 2.00–2.14 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 2.04–2.22 Å. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Nb–O bond distances ranging from 2.03–2.12 Å. In the fourth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 1.99–2.12 Å. In the fifth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.02–2.21 Å. In the sixth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 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 Nb–O bond distances ranging from 1.97–2.19 Å. In the seventh Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Nb–O bond distances ranging from 2.02–2.14 Å. In the eighth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Nb–O bond distances ranging from 2.00–2.26 Å. In the ninth Nb4+ site, Nb4+ 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 1.95–2.11 Å. In the tenth Nb4+ site, Nb4+ 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 17–29°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. In the eleventh Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra and a cornercorner with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. In the twelfth Nb4+ site, Nb4+ 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, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the thirteenth Nb4+ site, Nb4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. In the fourteenth Nb4+ site, Nb4+ 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 wit