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DOE OSTI2020

Materials Data on NaFe3H6(SO7)2 by Materials Project

NaFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.73 Å) and six longer (2.99 Å) Na–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.02 Å) and two longer (2.08 Å) Fe–O bond lengths. 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 three equivalent NaO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Fe3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba(FeS2)2 by Materials Project

BaFe2S4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.27 Å) Ba–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(FeO2)2 by Materials Project

BeFe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.56 Å) Be–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to one Be2+ and three Fe3+ atoms to form distorted corner-sharing OBeFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2FeSb4 by Materials Project

Nd2FeSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.25- atoms. There are a spread of Nd–Sb bond distances ranging from 3.32–3.48 Å. Fe3+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.51 Å. There are two inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 2-coordinate geometry to five equivalent Nd3+ and two equivalent Fe3+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3Ti(FeO4)2 by Materials Project

Ba3Ti(FeO4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.20 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent TiO6 octahedra and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 1.89–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaLi3Fe4(SiO3)8 by Materials Project

NaLi3Fe4(SiO3)8 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.40 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.64 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.63 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.60 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 six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2(OF)4 by Materials Project

Sr3Fe2O4F4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight equivalent FeO4F2 octahedra. There are four shorter (2.79 Å) and four longer (2.87 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Sr–O bond lengths. There are two shorter (2.66 Å) and four longer (2.81 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Sr–O bond lengths. There are two shorter (2.66 Å) and four longer (2.81 Å) Sr–F bond lengths. Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five equivalent FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is two shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.01 Å) and one longer (2.06 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Fe3+ atom. In the third F1- site, F1- is bonded to four Sr2+ atoms to form distorted corner-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFeS2 by Materials Project

CsFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.87 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeWCl5 by Materials Project

WFeCl5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two WFeCl5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with three FeCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.38–2.54 Å. In the second W2+ site, W2+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with three FeCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with two equivalent FeCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.42–2.53 Å. In the second Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with two equivalent FeCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.40–2.54 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one W2+ and two Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one W2+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W2+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one W2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2RuO9 by Materials Project

Sr3RuFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm 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 twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.96 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.83 Å) Sr–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.98 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with six OSr4FeRu octahedra and edges with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Fe2B2O7 by Materials Project

K2Fe2B2O7 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.29 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.91 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.90 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.91 Å) Fe–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeH12(SO7)2 by Materials Project

LiFeH12(SO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.73 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the eleventh 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 (1.64 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La2Fe2Cu2O11 by Materials Project

Ba2La2Fe2Cu2O11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with four FeO6 octahedra, and faces with two equivalent CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with four CuO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.80 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 five CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five CuO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.85 Å) and four longer (1.92 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one CuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five CuO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five FeO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.01 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five FeO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.94 Å) and one longer (2.00 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Fe3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Cu3+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeCu octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYFeO4 by Materials Project

BaYFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.72–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, a cornercorner with one FeO6 octahedra, corners with six YO7 pentagonal bipyramids, faces with two equivalent BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, faces with three YO7 pentagonal bipyramids, and faces with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–O bond distances ranging from 2.80–3.30 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent BaO12 cuboctahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent FeO5 trigonal bipyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, a faceface with one BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. There are a spread of Y–O bond distances ranging from 2.33–2.40 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, faces with two equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and faces with two YO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Y3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Fe3+ atom to form distorted corner-sharing OBa3Y2Fe octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NiSe2)2 by Materials Project

Fe(NiSe2)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 NiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.43 Å) and four longer (2.48 Å) Fe–Se bond lengths. Ni+2.50+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent NiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–Se bond distances ranging from 2.39–2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFeCuF6 by Materials Project

RbFeCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Rb–F bond distances ranging from 3.11–3.38 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There is four shorter (1.94 Å) and two longer (2.01 Å) Fe–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are two shorter (1.92 Å) and four longer (2.09 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+, one Fe3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiFe(MoO4)3 by Materials Project

Rb2LiFe(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.48 Å. In the second 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 3.06–3.46 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MoO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Co3H4(Se3O10)2 by Materials Project

Fe2Co3H4(Se3O10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe2Co3H4(Se3O10)2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are two shorter (2.06 Å) and four longer (2.16 Å) Co–O bond lengths. There are two 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. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.33+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co+3.33+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.33+, and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.33+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one Co+3.33+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+3.33+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗