Materials Data on K9Ta10O30 by Materials Project

Abstract

K9Ta10O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. In the third K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.85 Å. In the fourth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are two shorter (2.82 Å) and ten longer (2.85 Å) K–O bond lengths. In the fifth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. There are five inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight 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 fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the second O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the third O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the fourth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the fifth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the sixth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the seventh O site, O is bonded in a distorted linear geometry to four K and two equivalent Ta atoms. In the eighth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the ninth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the tenth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the twelfth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the thirteenth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the fifteenth O site, O is bonded in a distorted linear geometry to four K and two equivalent Ta atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms.