DOI: 10.17188/1723232
title: Materials Data on Ba4CaZr5O15 by Materials Project

description: Ba4CaZr5O15 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.13 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with eight ZrO6 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 BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.36 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.14 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.60–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.60–2.98 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Zr–O bond distances ranging from 2.12–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are two shorter (2.09 Å) and four longer (2.16 Å) Zr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Ca2+, and two equivalent Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Zr4+ atoms.