DOI: 10.17188/1287851
title: Materials Data on Ba3CaZrWO9 by Materials Project

description: Ba3CaZrWO9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.31 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. In the eleventh 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, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the twelfth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the thirteenth 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, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.05 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ca–O bond distances ranging from 2.21–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ca–O bond distances ranging from 2.18–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–O bond distances ranging from 2.20–2.54 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are three shorter (2.23 Å) and three longer (2.46 Å) Ca–O bond lengths. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.06 Å) and three longer (2.15 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 CaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 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 CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.07 Å) and three longer (2.14 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Zr–O bond distances ranging from 2.04–2.31 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is three shorter (1.90 Å) and three longer (2.04 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of W–O bond distances ranging from 1.88–2.11 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 2.08–2.15 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.99–2.08 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of W–O bond distances ranging from 1.92–2.19 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is three shorter (1.92 Å) and three longer (2.02 Å) W–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the seventeenth O2- site, O2