DOI: 10.17188/1283239
title: Materials Data on Ba9La9Cu9Ru9O46 by Materials Project

description: Ba9La9Ru9Cu9O46 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.16 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with four RuO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.01 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the fifth 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 2.67–3.29 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.12 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.10 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.14 Å. In the ninth Ba site, Ba is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.12 Å. There are nine inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–3.27 Å. In the second La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.54–3.25 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.31 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.45–3.42 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.46–3.23 Å. In the sixth La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.48–3.16 Å. In the seventh La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.45–3.10 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.94 Å. There are nine inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with five CuO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ru–O bond distances ranging from 1.92–2.06 Å. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ru–O bond distances ranging from 1.90–2.20 Å. In the third Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six CuO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Ru–O bond distances ranging from 1.92–2.04 Å. In the fourth Ru site, Ru is bonded to five O atoms to form RuO5 square pyramids that share corners with three equivalent CuO5 square pyramids. There are a spread of Ru–O bond distances ranging from 1.86–2.00 Å. In the fifth Ru site, Ru is bonded to five O atoms to form RuO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid. There are a spread of Ru–O bond distances ranging from 1.89–2.08 Å. In the sixth Ru site, Ru is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ru–O bond distances ranging from 1.83–2.06 Å. In the seventh Ru site, Ru is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ru–O bond distances ranging from 1.96–2.14 Å. In the eighth Ru site, Ru is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ru–O bond distances ranging from 1.88–2.01 Å. In the ninth Ru site, Ru is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ru–O bond distances ranging from 1.93–2.57 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with five CuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.98–2.49 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five RuO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Cu–O bond distances ranging from 1.93–2.33 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with six RuO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cu–O bond distances ranging from 1.99–2.43 Å. In the fifth Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.53 Å. In the sixth Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with three equivalent RuO5 square pyramids, and a cornercorner with one RuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–O bond distances ranging from 1.97–2.14 Å. In the seventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.18 Å. In the eighth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.47 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.29 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent La, one Ru, and one Cu atom. In the second O site, O is bonded to two Ba, two La, and two Cu atoms to form distorted OBa2La2Cu2 octahedra that share corners with six OBa2La2CuRu octahedra, a cornercorner with one OBaLa2Ru2 square pyramid, edges with two equivalent OBa2La2Cu2 octahedra, and faces with four OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O site, O is bonded in a 6-coordinate geometry to two Ba, two La, and two Cu atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent La, one Ru, and one Cu atom to form a mixture of distorted edge, face, and corner-sharing OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, one La, one Ru, and one Cu atom. In the sixth O site, O is bonded in a 5-coordinate geometry to two Ba, one La, one Ru, and one Cu atom. In the seventh O site, O is bonded in a 5-coordinate geometry to two Ba, one La, one Ru, and one Cu atom. In the eighth O site, O is bonded to two Ba, two La, and two Cu atoms to form distorted OBa2La2Cu2 octahedra that share corners with four OBa2La2CuRu octahedra, a cornercorner with one OBaLa2Ru2 square pyramid, and faces with six OBa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. In the ninth O site, O is bonded to two Ba, two La, and two Cu atoms to form distorted OBa2La2Cu2 octahedra that share corners with six OBa2La2Cu2 octahedra, a cornercorner with one OBaLa2Ru2 square pyramid, edges with two equivalent OBa2La2Cu2 octahedra, and faces with four OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O site, O is bonded to two equivalent Ba, two equivalent La, one Ru, and one Cu atom to form a mixture of distorted edge and corner-sharing OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the eleventh O site, O is bonded to two equivalent Ba, two equivalent La, and two Cu atoms to form distorted OBa2La2Cu2 octahedra that share corners with eleven OBa2La2Cu2 octahedra, edges with four equivalent OBa2La2CuRu octahedra, and faces with three OBa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the twelfth O site, O is bonded in a 5-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Ba, one La, one Ru, and one Cu atom. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent La, one Ru, and one Cu atom. In the seventeenth O site, O is bonded to two equivalent Ba, two equivalent La, one Ru, and one Cu atom to form a mixture of distorted edge and corner-sharing OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the eighteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the twentieth O site, O is bonded in a 6-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent La, one Ru, and one Cu atom. In the twenty-third O site, O is bonded to two equivalent Ba, two equivalent La, one Ru, and one Cu atom to form distorted corner-sharing OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba, two La, one Ru, and one Cu atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two La, one Ru, and one Cu atom. In the twenty-seventh O site, O is bonded in a 6-