DOI: 10.17188/1285448
title: Materials Data on Ba5SrNd2Fe4O15 by Materials Project

description: Ba5SrNd2Fe4O15 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 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 2.58–2.75 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 2.57–2.76 Å. In the third 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 2.77–3.29 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 2.77–3.26 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 2.77–3.37 Å. In the sixth 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 2.74–3.25 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 2.77–3.28 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 2.77–3.29 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 2.75–3.24 Å. In the tenth 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 2.75–3.38 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 2.45–2.84 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 2.45–2.83 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.69 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.75 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.70 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 7–66°. 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 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 1.96–2.20 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 6–67°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the fourth 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 1.85–1.92 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 7–67°. There are a spread of Fe–O bond distances ranging from 1.86–1.92 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 6–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 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 1.96–2.20 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 6–64°. 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 Nd3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom to form distorted OBa3SrNdFe octahedra that share corners with two equivalent OBa3SrNdFe octahedra and faces with two OBa3Nd2Fe octahedra. The corner-sharing octahedra tilt angles range from 33–34°. In the sixth O2- site, O2- is bonded to three Ba2+, two Nd3+, and one Fe3+ atom to form a mixture of distorted corner and face-sharing OBa3Nd2Fe octahedra. The corner-sharing octahedra tilt angles range from 33–36°. In the seventh O2- site, O2- is bonded to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom to form a mixture of distorted corner and face-sharing OBa3SrNdFe octahedra. The corner-sharing octahedra tilt angles range from 31–33°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Nd3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five 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 Nd3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Nd3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom to form a mixture of distorted corner and face-sharing OBa3SrNdFe octahedra. The corner-sharing octahedra tilt angles range from 33–36°. In the nineteenth O2- site, O2- is bonded to three Ba2+, two Nd3+, and one Fe3+ atom to form distorted OBa3Nd2Fe octahedra that share corners with two OBa3Nd2Fe octahedra and faces with two OBa3SrNdFe octahedra. The corner-sharing octahedra tilt angles range from 31–33°. 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 Nd3+, and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom to form a mixture of distorted corner and face-sharing OBa3SrNdFe 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 Nd3+, and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, 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 Nd3+, and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom.