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DOE OSTI2020

Materials Data on Fe(ReO3)2 by Materials Project

FeRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one ReO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Re–O bond distances ranging from 1.97–2.05 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.90 Å) and four longer (2.03 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re+4.50+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Re+4.50+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb2Fe3O10 by Materials Project

Li4Nb2Fe3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent FeO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Li–O bond distances ranging from 2.11–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one NbO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Nb–O bond distances ranging from 1.94–2.15 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 two equivalent NbO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.06–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Fe–O bond distances ranging from 2.06–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb+3.50+, and one Fe3+ atom to form OLi3NbFe square pyramids that share corners with three OLi2NbFe3 octahedra, corners with six OLi2NbFe2 square pyramids, edges with four OLi2NbFe3 octahedra, and edges with four OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 10–18°. In the second O2- site, O2- is bonded to two Li1+, one Nb+3.50+, and two Fe3+ atoms to form OLi2NbFe2 square pyramids that share corners with two OLi2NbFe3 octahedra, corners with seven OLi3NbFe square pyramids, edges with six OLi2NbFe3 octahedra, and edges with two OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 9–17°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Nb+3.50+ atoms to form distorted OLi3Nb2 square pyramids that share corners with three OLi2NbFe3 octahedra, corners with six OLi3NbFe square pyramids, edges with three OLi2NbFe3 octahedra, and edges with five OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Nb+3.50+, and three Fe3+ atoms to form OLi2NbFe3 octahedra that share corners with two OLi2NbFe3 octahedra, corners with four OLi3NbFe square pyramids, edges with six OLi2NbFe3 octahedra, and edges with six OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to two Li1+, one Nb+3.50+, and three Fe3+ atoms to form OLi2NbFe3 octahedra that share corners with two OLi2NbFe3 octahedra, corners with four OLi3NbFe square pyramids, edges with five OLi2NbFe3 octahedra, and edges with seven OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFeNi(PO4)2 by Materials Project

KFeNi(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.32 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–58°. 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 NiO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe5(CoO6)2 by Materials Project

Li5Fe5(CoO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.11–2.18 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 two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 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 LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 2.10–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 2.08–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the sixth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Fe2(SiO3)5 by Materials Project

Ca2Fe2(SiO3)5 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.13–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.96 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 SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.34 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 an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.28 Å. There are five 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 36–66°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth 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 25–61°. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the fifth 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 41–65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two 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 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Fe3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe3H6(SO7)2 by Materials Project

KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of nine hydrogen molecules and one KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K1+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Fe–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.43 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFe(SO4)2 by Materials Project

FeTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Fe–O bond lengths are 2.04 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent FeO6 pentagonal pyramids. There are six shorter (3.05 Å) and six longer (3.44 Å) Tl–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 pentagonal pyramids and edges with three equivalent TlO12 cuboctahedra. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgFe(PO4)2 by Materials Project

KMgFe(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. 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 MgO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Mg2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 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 50–61°. There are a spread of Fe–O bond distances ranging from 1.97–2.10 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 50–61°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30FeBiO32 by Materials Project

Mg30FeBiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent BiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.18 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.14 Å) and four longer (2.17 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.30 Å) Fe–O bond lengths. Bi1+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form a mixture of edge and corner-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.22 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Bi octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.06–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. 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 FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five ZnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four ZnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.02 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five ZnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. There are ten inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.13 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.14 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.18 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.14 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the ninth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.20 Å. In the tenth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twent

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe12(CoO12)2 by Materials Project

Fe12Zn3(CoO12)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are five 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 CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are two shorter (2.00 Å) and two longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are three shorter (2.00 Å) and one longer (2.04 Å) Zn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VFe(P2O7)2 by Materials Project

Li2VFe(P2O7)2 crystallizes in the triclinic P1 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 1.99–2.07 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 2.01–2.09 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 1.99–2.09 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 1.98–2.09 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 45–50°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. 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 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 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 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 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 46–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, 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 V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ 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 Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, 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 distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu(PO4)2 by Materials Project

FeCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.91 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six 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 120 degrees geometry to one Cu3+ 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. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb(P2O7)2 by Materials Project

FeSb(P2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. 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 1.97–2.11 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–1.99 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 SbO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second 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 SbO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.49–1.58 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 SbO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ 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 bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. 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 bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCo(PO4)2 by Materials Project

FeCo(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.90–2.27 Å. There are two 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 CoO6 octahedra, corners with three equivalent FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. 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 FeO6 octahedra, corners with three equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six 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 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFeClO2 by Materials Project

CaFeO2Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and one Cl1- atom to form distorted corner-sharing CaClO4 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.42 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.61 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.71–3.06 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two O2- and three equivalent Cl1- atoms to form distorted corner-sharing FeCl3O2 trigonal bipyramids. There is one shorter (1.80 Å) and one longer (1.90 Å) Fe–O bond length. All Fe–Cl bond lengths are 2.38 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and one Fe3+ atom to form distorted corner-sharing OCa3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Ca2+ and one Fe3+ atom to form distorted corner-sharing OCa3Fe tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8FeCo9O20 by Materials Project

Li8FeCo9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. There are five inequivalent Co+3.22+ sites. In the first Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the second Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the fourth Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fifth Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There is two shorter (1.92 Å) and four longer (1.93 Å) Co–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2FeCo2 square pyramids, edges with six OLi3Co3 octahedra, and edges with two OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and two equivalent Co+3.22+ atoms to form OLi2FeCo2 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with three OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with two OLi3FeCo2 octahedra, corners with four OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with seven OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Co+3.22+ atoms to form OLi2FeCo2 square pyramids that share corners with three OLi3Co3 octahedra, corners with six OLi2Co3 square pyramids, edges with four OLi3FeCo2 octahedra, and edges with four OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co+3.22+ atoms to form OLi3FeCo2 octahedra that share corners with three OLi3Co3 octahedra, corners with three OLi2FeCo2 square pyramids, edges with four OLi3Co3 octahedra, and edges with eight OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with two OLi3FeCo2 octahedra, corners with four OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with seven OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with three OLi3FeCo2 octahedra, corners with six OLi2Co3 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2FeCo2 square pyramids, edges with six OLi3FeCo2 octahedra, and edges with two OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with three OLi3Co3 octahedra, corners with three OLi2FeCo2 square pyramids, edges with four OLi3Co3 octahedra, and edges with eight OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with three OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°.

36 MATERIALS SCIENCE↗