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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNdFe2O5 by Materials Project

NdBaFe2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.85–3.12 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.51 Å) and five longer (2.52 Å) Nd–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Nd2Fe4O11 by Materials Project

Ba2Nd2Fe4O11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.22 Å. Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.59–2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nd2Fe4O15 by Materials Project

Ba6Nd2Fe4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first 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 2.72–3.30 Å. In the second 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 2.74–3.26 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 2.81–3.32 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 2.80–3.30 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 2.56–2.90 Å. In the sixth 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 2.60–2.77 Å. There are two 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 2.41–2.73 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 2.36–2.75 Å. There are four 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 1.94–2.20 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 equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–69°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 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 equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–68°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 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 equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Nd3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Nd3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded to three Ba2+, two equivalent Nd3+, and one Fe3+ atom to form distorted OBa3Nd2Fe octahedra that share corners with two equivalent OBa3Nd2Fe octahedra and faces with two OBa4NdFe octahedra. The corner-sharing octahedral tilt angles are 33°. In the eighth O2- site, O2- is bonded to four Ba2+, one Nd3+, and one Fe3+ atom to form distorted OBa4NdFe octahedra that share corners with two equivalent OBa4NdFe octahedra and faces with two OBa3Nd2Fe octahedra. The corner-sharing octahedral tilt angles are 34°. In the ninth O2- site, O2- is bonded to four Ba2+, one Nd3+, and one Fe3+ atom to form distorted OBa4NdFe octahedra that share corners with two equivalent OBa4NdFe octahedra and faces with two OBa3Nd2Fe octahedra. The corner-sharing octahedral tilt angles are 34°. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Nd3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Nd3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNdFe2O5 by Materials Project

NdBaFe2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.20 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.50–2.52 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNd(FeO3)2 by Materials Project

BaNd(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.80 Å. Nd is bonded to twelve equivalent O atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Nd–O bond lengths are 2.80 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.98 Å. O is bonded to two equivalent Ba, two equivalent Nd, and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗