Materials Data on Ba8Zr3(SbO6)4 by Materials Project

Abstract

Ba8Zr3(SbO6)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.13 Å) and one longer (2.14 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.93–2.09 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.92–2.09 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Ba2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom.