DOI: 10.17188/1696327
title: Materials Data on Ba20Ru11PtO48 by Materials Project

description: Ba20Ru11PtO48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.01 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 2.69–3.28 Å. In the tenth 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 2.67–3.32 Å. In the eleventh 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 2.66–3.27 Å. In the twelfth 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 2.67–3.29 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.04 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.02 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent PtO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ba–O bond distances ranging from 2.76–3.18 Å. In the twentieth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. There are eleven inequivalent Ru+4.91+ sites. In the first Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. In the second Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.92–2.11 Å. In the third Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fourth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fifth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.15 Å. In the sixth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.11 Å. In the seventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the eighth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the ninth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. In the tenth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.04 Å. In the eleventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Pt2+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom.