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DOE OSTI2018

Materials Data on La7Sm(Fe2O5)4 by Materials Project

SmLa7(Fe2O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 2.04–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 2.08–2.68 Å. In the third Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.06–2.75 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.51–2.76 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.15–2.67 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.14–2.71 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.12–2.71 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.13–2.71 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.16–2.67 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.13–2.70 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.12–2.78 Å. In the eighth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.18–2.77 Å. In the ninth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.16–2.72 Å. In the tenth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.12–2.76 Å. In the eleventh La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.13–2.75 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.11–2.76 Å. In the thirteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.73 Å. In the fourteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.85 Å. In the fifteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.90 Å. In the sixteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.88 Å. In the seventeenth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.85 Å. In the eighteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.58–2.84 Å. In the nineteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.92 Å. In the twentieth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.88 Å. In the twenty-first La3+ site, La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.55–2.27 Å. In the twenty-second La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.55–2.24 Å. In the twenty-third La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.26 Å. In the twenty-fourth La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.53–2.24 Å. In the twenty-fifth La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.27 Å. In the twenty-sixth La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.54–2.21 Å. In the twenty-seventh La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.30 Å. In the twenty-eighth La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.20 Å. There are thirty-two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.65–2.10 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.70–2.07 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.62–2.07 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.70–2.07 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.66–2.08 Å. In the sixth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.70–2.07 Å. In the seventh Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.10 Å. In the eighth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.07 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.77 Å. In the tenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.41 Å. In the eleventh Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.78 Å. In the twelfth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.40 Å. In the thirteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.79 Å. In the fourteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.42 Å. In the fifteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.73 Å. In the sixteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.41 Å. In the seventeenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.50 Å. In the eighteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.53 Å. In the nineteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.44 Å. In the twentieth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.53 Å. In the twenty-first Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.50 Å. In the twenty-second Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.50 Å. In the twenty-third Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.47 Å. In the twenty-fourth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.53 Å. In the twenty-fifth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.18 Å. In the twenty-sixth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the twenty-seventh Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the twenty-eighth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the twenty-ninth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the thirtieth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the thirty-first Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.20 Å. In the thirty-second Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, one La3+, and two Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, one La3+, and two Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Fe2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe2+ and one O2- atom. The O–O bond length is 1.98 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe2+ and one O2- atom. The O–O bond length is 1.98 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe2+ and one O2- atom. The O–O bond length is 1.95 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry

36 MATERIALS SCIENCE↗

DOE OSTI2018

Materials Data on BaSr7(Fe2O5)4 by Materials Project

BaSr7(Fe2O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.60–3.17 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 2.59–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.91 Å. In the fourth 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 2.61–3.29 Å. There are twenty-eight 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 2.49–2.97 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 2.48–2.98 Å. In the third 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 2.49–2.97 Å. In the fourth 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 2.51–2.88 Å. In the fifth 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 2.49–2.97 Å. In the sixth 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 2.49–2.95 Å. In the seventh 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 2.48–2.97 Å. In the eighth 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 2.46–3.00 Å. In the ninth 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 2.48–2.96 Å. In the tenth 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 2.48–2.98 Å. In the eleventh 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 2.49–2.96 Å. In the twelfth 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 2.50–2.95 Å. In the thirteenth 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 2.49–2.97 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.21 Å. In the fifteenth 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 2.49–2.97 Å. In the sixteenth 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 2.49–2.97 Å. In the seventeenth 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 2.50–2.97 Å. In the eighteenth 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 2.48–2.97 Å. In the nineteenth 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 2.51–2.88 Å. In the twentieth 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 2.49–2.97 Å. In the twenty-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 2.42–3.03 Å. In the twenty-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 2.48–2.95 Å. In the twenty-third 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 2.43–3.01 Å. In the twenty-fourth 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 2.48–2.94 Å. In the twenty-fifth 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 2.46–2.98 Å. In the twenty-sixth 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 2.48–2.97 Å. In the twenty-seventh 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 2.46–2.98 Å. In the twenty-eighth 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 2.48–2.98 Å. There are thirty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Fe–O bond distances ranging from 2.01–2.41 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.35 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.31 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.34 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 2.00–2.33 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.24 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twenty-third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the twenty-fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to f

36 MATERIALS SCIENCE↗

DOE OSTI2018

Materials Data on Sr3Ca(Fe2O5)2 by Materials Project

Sr3Ca(Fe2O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four 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 2.46–2.95 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 2.46–2.95 Å. In the third 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 2.46–2.96 Å. In the fourth 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 2.51–2.92 Å. In the fifth 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 2.46–2.96 Å. In the sixth 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 2.46–2.96 Å. In the seventh 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 2.50–2.93 Å. In the eighth 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 2.50–2.93 Å. In the ninth 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 2.46–2.95 Å. In the tenth 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 2.46–2.96 Å. In the eleventh 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 2.46–3.00 Å. In the twelfth 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 2.44–2.99 Å. In the thirteenth 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 2.48–2.94 Å. In the fourteenth 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 2.51–2.92 Å. In the fifteenth 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 2.45–2.97 Å. In the sixteenth 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 2.44–3.01 Å. In the seventeenth 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 2.47–2.95 Å. In the eighteenth 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 2.53–2.92 Å. In the nineteenth 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 2.46–2.96 Å. In the twentieth 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 2.51–2.94 Å. In the twenty-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 2.46–3.02 Å. In the twenty-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 2.51–2.94 Å. In the twenty-third 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 2.45–2.96 Å. In the twenty-fourth 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 2.53–2.92 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.67 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.03 Å. In the fifth 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 2.38–2.99 Å. In the sixth 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 2.37–2.97 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.98 Å. In the eighth 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 2.38–2.97 Å. There are thirty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.01–2.21 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Fe–O bond distances ranging from 1.99–2.23 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.23 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twenty-third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the twenty-fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahe

36 MATERIALS SCIENCE↗

DOE OSTI2018

Materials Data on Fe2O5 by Materials Project

Fe2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Fe atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr5Mn(Fe2O5)2 by Materials Project

Sr5Mn(Fe2O5)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.67 Å) and six longer (2.68 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.68 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Mn–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are one shorter (2.01 Å) and three longer (2.03 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. All Fe–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Mn2+, and one Fe2+ atom to form distorted OSr4MnFe octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4MnFe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4MnFe octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form distorted OSr4Mn2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4MnFe octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr4Y2(Fe2O5)3 by Materials Project

Sr4Y2(Fe2O5)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.52 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe+2.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe+2.67+ atoms to form distorted corner-sharing OY2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form distorted face-sharing OSr4Fe2 octahedra. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K7Rb5(Fe2O5)2 by Materials Project

Rb5K7(Fe2O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.51 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.09 Å. There are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.79 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.63–2.78 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.76 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.65–2.75 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.07 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.94 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the third Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.95 Å) Fe–O bond length. In the fourth Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, four K1+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, three K1+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, three K1+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, four K1+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, three K1+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, four K1+, and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, four K1+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, three K1+, and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+, one K1+, and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+, two K1+, and two Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr5Mn(Fe2O5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ti4(Fe2O5)3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr5Mn(Fe2O5)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ti4(Fe2O5)3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe2NO8 by Materials Project

Fe2O5NO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two nitric acid molecules and one Fe2O5 sheet oriented in the (0, 1, 0) direction. In the Fe2O5 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.72–2.03 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗