Materials Data on Ba20Ga5Ru7O44 by Materials Project

Abstract

Ba20Ru7Ga5O44 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 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.31 Å. In the second 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 2.52–3.30 Å. In the third 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 2.52–3.21 Å. In the fourth 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 2.49–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.18 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.20 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.20 Å. In the ninth 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 2.75–3.10 Å. In the tenth 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 2.72–3.08 Å. In the eleventh 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 2.75–3.10 Å. In the twelfth 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 2.87–3.18 Å. In the thirteenth 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 2.61–2.96 Å. In the fourteenth 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 2.77–2.96 Å. In the fifteenth 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 2.78–2.96 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 2.74–2.95 Å. In the seventeenth 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 2.80–3.18 Å. In the eighteenth 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 2.78–3.30 Å. In the nineteenth 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 2.79–3.18 Å. In the twentieth 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 2.81–3.13 Å. There are seven inequivalent Ru+4.71+ sites. In the first Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.11 Å. In the second Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share a faceface with one GaO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.93–2.07 Å. In the third Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.13 Å. In the fourth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.11 Å. In the fifth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.07 Å. In the sixth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. In the seventh Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.16 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedral tilt angles are 5°. In the sixth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share corners with three OBa4GaRu octahedra, corners with two equivalent OBa4Ru square pyramids, edges with two equivalent OBa4Ga square pyramids, and faces with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 9–50°. In the seventh O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedral tilt angles are 8°. In the eighth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share corners with three OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedra tilt angles range from 9–37°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4GaRu octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 36°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 38°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share corners with three OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedra tilt angles range from 36–50°. In the sixteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 37°. In the seventeenth O2- site, O2- is bonded to four Ba2+, one Ru+4.71+, and one Ga3+ atom to form distorted OBa4GaRu octahedra that share corners with four OBa4GaRu octahedra, corners with two OBa4Ru square pyramids, edges with two equivalent OBa4Ru2 octahedra, and faces with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the nineteenth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with four OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 10–51°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-second O2- site, O2- is bonded to four Ba2+, one Ru+4.71+, and one Ga3+ atom to form distorted OBa4GaRu octahedra that share corners with two OBa4GaRu octahedra, corners with three OBa4Ru square pyramids, faces with three OBa4GaRu octahedra, and a faceface with one OBa4Ru square pyramid. The corner-sharing octahedra tilt angles range from 51–58°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-ninth O2- site, O2- is bonded