DOI: 10.17188/1284830
title: Materials Data on Ba18Pr9Sn4Sb5O54 by Materials Project

description: Ba18Pr9Sn4Sb5O54 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. In the second Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with two PrO6 octahedra, faces with three equivalent SnO6 octahedra, and faces with three equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.23 Å. In the third Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SnO6 octahedra, faces with three equivalent SbO6 octahedra, and faces with four PrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.38 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.40 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.35 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two SbO6 octahedra, faces with three equivalent PrO6 octahedra, and faces with three equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.32 Å. In the seventh Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.33 Å. In the eighth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.32 Å. In the ninth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.33 Å. In the tenth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four PrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.34 Å. In the eleventh Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, a faceface with one SbO6 octahedra, faces with three equivalent SnO6 octahedra, and faces with four PrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.38 Å. In the twelfth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.34 Å. In the thirteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.39 Å. In the fifteenth Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.38 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.38 Å. In the seventeenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.49 Å. In the eighteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with three equivalent SnO6 octahedra, corners with three equivalent SbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Pr–O bond distances ranging from 2.31–2.38 Å. In the second Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with three equivalent SnO6 octahedra, corners with three equivalent SbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Pr–O bond distances ranging from 2.33–2.38 Å. In the third Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Pr–O bond distances ranging from 2.35–2.37 Å. In the fourth Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with six SbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are two shorter (2.35 Å) and four longer (2.36 Å) Pr–O bond lengths. In the fifth Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with six SbO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Pr–O bond distances ranging from 2.34–2.37 Å. In the sixth Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with six SnO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are five shorter (2.33 Å) and one longer (2.34 Å) Pr–O bond lengths. In the seventh Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with three equivalent SnO6 octahedra, corners with three equivalent SbO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are three shorter (2.32 Å) and three longer (2.37 Å) Pr–O bond lengths. In the eighth Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with three equivalent PrO6 octahedra and corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Pr–O bond distances ranging from 2.29–2.32 Å. In the ninth Pr site, Pr is bonded to six O atoms to form PrO6 octahedra that share corners with three equivalent PrO6 octahedra and corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Pr–O bond distances ranging from 2.28–2.34 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with three equivalent PrO6 octahedra, corners with three equivalent SbO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Sn–O bond distances ranging from 2.05–2.25 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PrO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–16°. All Sn–O bond lengths are 2.08 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Sn–O bond distances ranging from 2.06–2.09 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three equivalent PrO6 octahedra, corners with three equivalent SnO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. In the third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are three shorter (2.02 Å) and three longer (2.03 Å) Sb–O bond lengths. In the fourth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PrO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are three shorter (2.02 Å) and three longer (2.03 Å) Sb–O bond lengths. In the fifth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PrO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are three shorter (2.01 Å) and three longer (2.03 Å) Sb–O bond lengths. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sn atom. In the third O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ba, one Pr, and one Sn atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pr, and one Sn atom. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba, one Sn, and one Sb atom. In the seventh O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sn atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Sn, and one Sb atom. In the ninth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to four Ba, one Pr, and one Sb atom. In the twentieth O site, O is bonde