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Materials Data on Ba2Fe2O5 by Materials Project

Ba2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the second 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 26°. All Fe–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with two equivalent OBa4Fe2 octahedra, corners with four equivalent OBa2Fe2 tetrahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Fe3+ atoms to form distorted OBa2Fe2 tetrahedra that share corners with eight equivalent OBa4Fe2 octahedra and corners with two equivalent OBa2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VFe(P2O7)2 by Materials Project

Li2VFe(P2O7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.08 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 VO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are fourteen 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 distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnFeF6 by Materials Project

CsMnFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MnF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Cs–F bond distances ranging from 3.11–3.51 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mn–F bond lengths. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent MnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There is four shorter (1.94 Å) and two longer (2.00 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mn2+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2Fe2O5F4 by Materials Project

BaLa2Fe2O5F4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent LaO4F8 cuboctahedra, faces with two equivalent LaO4F8 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5F octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. La3+ is bonded to four O2- and eight F1- atoms to form distorted LaO4F8 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent LaO4F8 cuboctahedra, edges with four equivalent LaO4F8 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent LaO4F8 cuboctahedra, and faces with four equivalent FeO5F octahedra. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. There are a spread of La–F bond distances ranging from 2.52–2.95 Å. Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five equivalent FeO5F octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. The Fe–F bond length is 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing FLa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe5Si7O24 by Materials Project

Li5Fe5Si7O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.64 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.63 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one FeO4 trigonal pyramid. There is one shorter (1.85 Å) and three longer (1.87 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.87–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two FeO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.89 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.92 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three SiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, 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 bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Fe3O8 by Materials Project

Na7Fe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.88–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.56 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.58 Å) and one longer (2.83 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.90 Å) and one longer (2.69 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one Fe3+ and three O2- atoms. The Na–Fe bond length is 2.42 Å. There are two shorter (2.18 Å) and one longer (2.40 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.59 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.31 Å. In the second Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.59–1.99 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb4(FeO7)2 by Materials Project

BaNb4(FeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Nb–O bond distances ranging from 1.85–1.95 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Nb–O bond distances ranging from 1.84–1.95 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb4(FeO7)2 by Materials Project

BaNb4(FeO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 3.07–3.45 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.83–1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Nb–O bond distances ranging from 1.83–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFeS2 by Materials Project

RbFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.77 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 to four equivalent Rb1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 11–75°. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFeP(O2F)2 by Materials Project

BaFeP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.21 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (1.97 Å) and two longer (2.05 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. Both Fe–O bond lengths are 2.01 Å. There is two shorter (1.95 Å) and two longer (2.00 Å) Fe–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeSi2 by Materials Project

NbFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.63–2.79 Å. In the second Nb5+ site, Nb5+ is bonded to seven Si4- atoms to form NbSi7 pentagonal bipyramids that share corners with two equivalent FeSi6 octahedra, corners with two equivalent NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, and faces with two equivalent FeSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Nb–Si bond distances ranging from 2.61–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.29–2.41 Å. In the second Fe3+ site, Fe3+ is bonded to six Si4- atoms to form distorted FeSi6 octahedra that share corners with two equivalent NbSi7 pentagonal bipyramids, edges with two equivalent FeSi6 octahedra, and faces with two equivalent NbSi7 pentagonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.36–2.39 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Nb5+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nb5+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the third Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Nb5+ and four Fe3+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nb5+ and four Fe3+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Nb5+, three Fe3+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe4Co(MoO6)5 by Materials Project

Sr10Fe4Co(MoO6)5 crystallizes in the tetragonal I4/m 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 twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three equivalent FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.01 Å. There are two inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is two shorter (1.98 Å) and four longer (2.01 Å) Mo–O bond length. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are four shorter (1.99 Å) and two longer (2.09 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is four shorter (1.95 Å) and two longer (2.03 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mo+5.20+, and one Co2+ atom to form distorted corner-sharing OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo+5.20+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo+5.20+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo+5.20+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeO2)2 by Materials Project

BaFe2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.18 Å) Ba–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.90 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2Fe2O7 by Materials Project

La2BaFe2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.99 Å) Ba–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.87 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent La3+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe3Ag2(As2O7)4 by Materials Project

Na5Ag2Fe3(As2O7)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.36–2.88 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 2.33–2.55 Å. In the third 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 2.35–3.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.13 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of As–O bond distances ranging from 1.67–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ag1+, and two As5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ag1+, and one As5+ atom. In the seventh O2- site, O2- is bonded to two Na1+, one Ag1+, and one As5+ atom to form distorted corner-sharing ONa2AgAs tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(FeO2)2 by Materials Project

CdFe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.39–2.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Cd2+ atoms to form distorted edge-sharing OCd2Fe3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Fe3+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeF3 by Materials Project

FeF3 is alpha Rhenium trioxide structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Fe–F bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Fe–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeS2)2 by Materials Project

BaFe2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.88 Å. 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 (2.13 Å) and two longer (2.14 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.13 Å) and three longer (2.14 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗