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DOE OSTI2020

Materials Data on Sr2Fe2O5 by Materials Project

Sr2Fe2O5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. 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 2.48–2.95 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 2.48–2.97 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 four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are four shorter (2.02 Å) and two longer (2.22 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.02–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent 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 fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with two OSr4Fe2 octahedra, corners with four OSr2Fe2 tetrahedra, edges with two OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Fe3+ atoms to form distorted OSr2Fe2 tetrahedra that share corners with eight OSr4Fe2 octahedra and corners with two equivalent OSr2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–80°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two Fe3+ atoms to form distorted OSr2Fe2 tetrahedra that share corners with eight OSr4Fe2 octahedra and corners with two equivalent OSr2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–81°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with two OSr4Fe2 octahedra, corners with four OSr2Fe2 tetrahedra, edges with two OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2FeMoNO5 by Materials Project

Sr2FeMoO5N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve equivalent SrN2O10 cuboctahedra, faces with six equivalent SrN2O10 cuboctahedra, faces with four equivalent MoNO5 octahedra, and faces with four equivalent FeNO5 octahedra. There are one shorter (2.80 Å) and one longer (2.84 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–3.10 Å. Mo6+ is bonded to one N3- and five O2- atoms to form distorted MoNO5 octahedra that share corners with six equivalent FeNO5 octahedra and faces with eight equivalent SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. The Mo–N bond length is 1.77 Å. There are four shorter (1.97 Å) and one longer (2.32 Å) Mo–O bond lengths. Fe3+ is bonded to one N3- and five O2- atoms to form distorted FeNO5 octahedra that share corners with six equivalent MoNO5 octahedra and faces with eight equivalent SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. The Fe–N bond length is 2.28 Å. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. N3- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH9(SO6)2 by Materials Project

FeH9(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are four shorter (1.99 Å) and two longer (2.10 Å) Fe–O bond lengths. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(CoSe2)2 by Materials Project

Fe(CoSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–Se bond distances ranging from 2.35–2.51 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, corners with six equivalent CoSe6 octahedra, edges with two equivalent CoSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.42–2.45 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.52 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two Co+2.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Co+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Co+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Fe3+ and four Co+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe(SO4)2 by Materials Project

NaFe(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.45 Å) and four longer (2.66 Å) Na–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.04 Å) Fe–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(Fe2Sb5)2 by Materials Project

Cr(Fe2Sb5)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr6+ is bonded to six Sb+1.80- atoms to form CrSb6 octahedra that share corners with eight FeSb6 octahedra and edges with two equivalent CrSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.67 Å) and five longer (2.68 Å) Cr–Sb bond lengths. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.58–2.61 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.59 Å) and four longer (2.61 Å) Fe–Sb bond lengths. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form FeSb6 octahedra that share corners with four equivalent CrSb6 octahedra, corners with four equivalent FeSb6 octahedra, and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.55–2.60 Å. In the fourth Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form FeSb6 octahedra that share corners with eight equivalent CrSb6 octahedra and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.52 Å) and four longer (2.57 Å) Fe–Sb bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.61 Å. There are ten inequivalent Sb+1.80- sites. In the first Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Fe3+ atoms. In the second Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Fe3+ atoms. In the third Sb+1.80- site, Sb+1.80- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the fifth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the sixth Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to two equivalent Cr6+ and one Fe3+ atom. In the seventh Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to two equivalent Cr6+ and one Fe3+ atom. In the eighth Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the tenth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4NbFeO8 by Materials Project

Ba4NbFeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ba–O bond distances ranging from 2.56–2.84 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 2.60–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent BaO6 pentagonal pyramids, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.92–2.25 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nb5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ba2+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3UFe2O9 by Materials Project

Sr3UFe2O9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.91 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six FeO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of U–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent UO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent UO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.04 Å) and two longer (2.08 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one U6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one U6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(CoSe2)2 by Materials Project

Fe(CoSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.45 Å) and four longer (2.50 Å) Fe–Se bond lengths. Co+2.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent CoSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Co+2.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Co+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePH6(NO2)2 by Materials Project

FePH6(NO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to two N3- and four O2- atoms to form FeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–N bond lengths. There are three shorter (2.00 Å) and one longer (2.04 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeN2O4 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5Mn4(FeO6)4 by Materials Project

Sr3Ca5Mn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are ten shorter (2.77 Å) and two longer (2.78 Å) Sr–O bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.75 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.73 Å. There are three inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the third Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn5+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn5+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn5+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3FeH10C6O17 by Materials Project

Na3FeH8(C3O8)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Na3FeH8(C3O8)2 framework. In the Na3FeH8(C3O8)2 framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one FeO6 octahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one FeO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NiS2)2 by Materials Project

FeNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.12 Å. Ni+2.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.30 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFe(PbO3)2 by Materials Project

NbFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7EuFe6(P4O17)2 by Materials Project

Rb7EuFe6(P4O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.56 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.19 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.31 Å) and four longer (2.37 Å) Eu–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one EuO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one EuO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Eu3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sm2Fe4O11 by Materials Project

Ba2Sm2Fe4O11 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 2.82–3.22 Å. Sm3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.56–2.70 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 1.95–2.04 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 0–6°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 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 Sm3+, and two Fe3+ atoms. In the second 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 third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7DyFe6(P4O17)2 by Materials Project

Rb7DyFe6(P4O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.45 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.55 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.66 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.19 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.32 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one DyO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one DyO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one DyO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Dy3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Dy3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Dy3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7SmFe6(P4O17)2 by Materials Project

Rb7SmFe6(P4O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.58 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.31 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.17 Å. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.31 Å) and four longer (2.36 Å) Sm–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Sm3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Sm3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Sm3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom.

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