DOI: 10.17188/1475648
title: Materials Data on K5Na3Ta6Nb2O24 by Materials Project

description: K5Na3Ta6Nb2O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.86 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.86 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.86 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.83–2.85 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.83–2.85 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom.