DOI: 10.17188/1708427
title: Materials Data on Ba9Ca3La4(Fe4O15)2 by Materials Project

description: Ba9Ca3La4(Fe4O15)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first 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 2.80–3.21 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 2.79–3.19 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 2.81–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the fifth 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 2.79–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.11 Å. In the seventh 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 2.75–3.26 Å. In the eighth 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 2.75–3.31 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.81 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.82 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.84 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 2.39–2.73 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 2.40–2.72 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 2.36–2.75 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 2.37–2.75 Å. There are eight inequivalent Fe3+ sites. In the first 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 1.96–2.23 Å. In the second 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 1.96–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–60°. 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 four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–59°. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–58°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, 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 Ca2+, one La3+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom to form a mixture of distorted face and corner-sharing OBa3CaLaFe octahedra. The corner-sharing octahedra tilt angles range from 31–34°. In the twenty-sixth O2- site, O2- is bonded to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom to form distorted face-sharing OBa3CaLaFe octahedra. In the twenty-seventh O2- site, O2- is bonded to three Ba2+, two La3+, and one Fe3+ atom to form distorted face-sharing OBa3La2Fe octahedra. In the twenty-eighth O2- site, O2- is bonded to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom to form distorted corner-sharing OBa3CaLaFe octahedra. The corner-sharing octahedra tilt angles range from 31–34°. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ca2+, one La3+, and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two La3+, and one Fe3+ atom.