DOI: 10.17188/1739093
title: Materials Data on K5Na3Nb8O20 by Materials Project

description: K5Na3Nb8O20 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 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.23 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 2.62–3.04 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 2.61–3.29 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 2.73–3.08 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 2.63–3.11 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 2.72–3.16 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 2.68–3.13 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 2.73–2.98 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 2.66–2.97 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 2.74–3.18 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 2.69–3.20 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 2.59–3.25 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 2.73–3.04 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 2.77–2.95 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 2.72–3.15 Å. In the sixteenth 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 2.76–3.20 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 2.60–3.12 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 2.56–3.04 Å. In the nineteenth 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 2.71–3.14 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 2.65–3.30 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 2.30–2.94 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 2.36–3.06 Å. In the fourth 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 2.32–3.01 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 2.43–2.96 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 2.37–2.97 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 2.43–2.96 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 2.47–2.75 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 2.44–2.94 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 2.33–2.96 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 2.44–3.01 Å. There are thirty-two 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 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.23 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 corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Nb–O bond distances ranging from 2.03–2.15 Å. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.00–2.13 Å. In the fourth 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 2–10°. There are a spread of Nb–O bond distances ranging from 2.04–2.19 Å. In the fifth 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 2–8°. There are a spread of Nb–O bond distances ranging from 2.02–2.27 Å. In the sixth 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 2–12°. There are a spread of Nb–O bond distances ranging from 2.03–2.15 Å. In the seventh 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 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.17 Å. In the eighth 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 2.03–2.10 Å. In the ninth 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 3–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.18 Å. In the tenth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Nb–O bond distances ranging from 2.01–2.10 Å. In the eleventh 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 1–10°. There are a spread of Nb–O bond distances ranging from 2.02–2.23 Å. In the twelfth 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 3–10°. There are a spread of Nb–O bond distances ranging from 2.04–2.18 Å. In the thirteenth 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 2–8°. There are a spread of Nb–O bond distances ranging from 2.03–2.14 Å. In the fourteenth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.02–2.13 Å. In the fifteenth 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 2–3°. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. In the sixteenth 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 2–12°. There are a spread of Nb–O bond distances ranging from 2.00–2.23 Å. In the seventeenth Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Nb–O bond distances ranging from 1.96–1.99 Å. In the eighteenth Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the nineteenth Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the twentieth Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. In the twenty-first Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Nb–O bond distances ranging from 1.90–1.98 Å. In the twenty-second Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.01 Å. In the twenty-third Nb4+ site, Nb4+ is bo