DOI: 10.17188/1285445
title: Materials Data on Ba5SrLa2Fe4O15 by Materials Project

description: Ba5SrLa2Fe4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first 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 2.77–3.33 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six FeO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.58–2.76 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six FeO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.76 Å. In the fourth 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 2.77–3.32 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with three FeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.28 Å. In the sixth 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 2.78–3.39 Å. In the seventh 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 2.76–3.33 Å. In the eighth 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 2.76–3.28 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with three FeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.27 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 2.79–3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.74 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–65°. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–65°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–65°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–67°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–62°. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one La3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom to form a mixture of distorted face and corner-sharing OBa3SrLaFe octahedra. The corner-sharing octahedra tilt angles range from 33–34°. In the sixth O2- site, O2- is bonded to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom to form a mixture of distorted face and corner-sharing OBa3SrLaFe octahedra. The corner-sharing octahedra tilt angles range from 31–33°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one La3+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom to form distorted OBa3SrLaFe octahedra that share a cornercorner with one OBa3SrLaFe octahedra and faces with two OBa3La2Fe octahedra. The corner-sharing octahedral tilt angles are 33°. In the nineteenth O2- site, O2- is bonded to three Ba2+, two La3+, and one Fe3+ atom to form a mixture of distorted face and corner-sharing OBa3La2Fe octahedra. The corner-sharing octahedral tilt angles are 31°. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one La3+, and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom to form a mixture of distorted face and corner-sharing OBa3SrLaFe octahedra. The corner-sharing octahedra tilt angles range from 33–34°. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one La3+, and one Fe3+ atom.