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DOE OSTI2020

Materials Data on Zn(FeS2)2 by Materials Project

ZnFe2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.29 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–S bond lengths are 2.33 Å. S2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SZnFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeP(HO2)2 by Materials Project

FeH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one FeHPO4 framework. In the FeHPO4 framework, Fe3+ is bonded to one H and four O2- atoms to form distorted FeHO4 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. The Fe–H bond length is 1.62 Å. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeHO4 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. H is bonded in a distorted single-bond geometry to one Fe3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted 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 Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand

Hericene is an unusual hexaolefin consisting of three 1,3-diene units located on a rigid bicyclo [2.2.2]octane framework that restricts the geometrical relationships of metal atoms bonded to these olefinic units. In order to explore possible effects of this rigidity limiting metal–metal interaction in polynuclear derivatives possibly stabilizing coordinatively unsaturated species, the structures and energetics of the hericene iron carbonyl complexes (hericene)Fem(CO)n (m = 1, n = 3; m = 2, n = 6, 5; m = 3, n = 9, 8) have been investigated by density functional theory. The lowest-energy (hericene)Fem(CO)3m (m = 1, 2, 3) structures have the cavities of the hericene ligand filled with a single Fe(CO)3 moiety bonded to a 1,3-diolefin unit. Such species have been synthesized by the reaction of Fe2(CO)9 with hericene. For the (hericene)Fe2(CO)5 system, the lowest energy structures are singlet structures with an Fe(CO)3 unit bonded to a 1,3-diene unit in one hericene cavity and an Fe(CO)2 unit in another hericene cavity bonded to three C=C double bonds from two 1,3-diene units. Higher energy (hericene)Fe2(CO)5 structures include a structure in which a single hericene cavity contains a Fe2(CO)4(µ-CO) moiety with each iron atom bonded to a 1,3-diene unit. In addition, both singlet and triplet (hericene)Fe2(CO)5 structures are found in which an Fe(CO)3 moiety and an Fe(CO)2 moiety located in separate hericene cavities are each bonded to a 1,3-diene unit. The lowest-energy (hericene)Fe3(CO)8 structures have two hericene cavities containing Fe(CO)3 moieties fully bonded to 1,3-diene units and a third hericene cavity containing an Fe(CO)2 moiety fully bonded to a 1,3-diene unit.

Luo, Jinfeng↗
DOE OSTI2020

Materials Data on NaCa3MgFe(Si2O7)2 by Materials Project

NaCa3MgFe(Si2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.98 Å. There are three inequivalent Ca2+ sites. In the first 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 2.36–2.91 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 2.40–2.72 Å. In the third 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 2.36–2.78 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–1.96 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. There are four 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 MgO4 tetrahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Fe3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Te4BrClO10 by Materials Project

Fe2Te4O10BrCl crystallizes in the monoclinic P2_1/c 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 distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.59 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.57 Å. The Te–Br bond length is 3.17 Å. In the fourth Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two O2-, two equivalent Br1-, and one Cl1- atom. There is one shorter (1.88 Å) and one longer (1.92 Å) Te–O bond length. There are one shorter (3.25 Å) and one longer (3.31 Å) Te–Br bond lengths. The Te–Cl bond length is 2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded to three Fe3+ and one Te4+ atom to form distorted edge-sharing OFe3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Te4+ atom. Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Fe(BiO3)5 by Materials Project

Bi5Ti3FeO15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ti–O bond distances ranging from 1.83–2.16 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.25 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.97 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.96 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.01 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe3+, and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe3+, and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH12C2(NCl2)2 by Materials Project

(CH3NH3)2FeCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two FeCl4 sheets oriented in the (0, 0, 1) direction. In each FeCl4 sheet, Fe3+ is bonded to six Cl1- atoms to form corner-sharing FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–Cl bond distances ranging from 2.39–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH12C2(NCl2)2 by Materials Project

(CH3NH3)2FeCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two FeCl4 sheets oriented in the (0, 0, 1) direction. In each FeCl4 sheet, Fe3+ is bonded to six Cl1- atoms to form corner-sharing FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–Cl bond distances ranging from 2.39–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAg(MoO4)2 by Materials Project

FeAgMo2O8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.28 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. Ag1+ is bonded to six O2- atoms to form distorted edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.39–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(FeS2)2 by Materials Project

Sr(FeS2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. All Sr–S bond lengths are 3.13 Å. Fe3+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe(SiO3)2 by Materials Project

LiFeSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb2Fe2O9 by Materials Project

BaNb2Fe2O9 crystallizes in the orthorhombic Cmc2_1 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 NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.89 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Nb–O bond distances ranging from 1.92–2.21 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(MoS2)2 by Materials Project

FeMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.58 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.63 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.48 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe(SO4)2 by Materials Project

Li1.0Fe(SO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.41 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four FeO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Li–O bond distances ranging from 1.99–2.29 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 a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.18 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six FeO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Zn–O bond distances ranging from 2.09–2.28 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six FeO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Zn–O bond distances ranging from 2.09–2.27 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.30 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.30 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with five OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZnFe3 trigonal pyramid. 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 distorted OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with five OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZnFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, and edges with four OZn2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with six OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZnFe3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, and edges with four OZn2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with six OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZnFe3 trigonal pyramid. In the ninth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with four OZnFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with four OZnFe3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with four OZnFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with four OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Te2(PbO4)3 by Materials Project

Fe2Te2(PbO4)3 is Skutterudite-derived structured and crystallizes in the monoclinic Cc 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 FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two TeO6 octahedra and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.19 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two FeO6 octahedra, corners with two equivalent TeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Te–O bond distances ranging from 1.92–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two FeO6 octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded to one Fe3+, two equivalent Pb2+, and one Te6+ atom to form distorted corner-sharing OFeTePb2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30FeO32 by Materials Project

KMg30FeO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.34 Å) and four longer (2.35 Å) K–O bond lengths. 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 KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 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 1.94–2.23 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 four shorter (2.12 Å) and two longer (2.19 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 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 (1.95 Å) and four longer (2.18 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 KO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. 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 0–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 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 KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 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 (2.06 Å) and two longer (2.10 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of corner and edge-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 one K1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. 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 1–2°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Fe3+ atom to form a mixture of corner and edge-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 1.94 Å. In the seventh O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of O–Mg bond distances ranging from 1.94–2.17 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and two longer (2.16 Å) O–Mg bond lengths. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.17 Å. In the twelfth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.14 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗