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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structural dynamics of a thermally silent triiron( II ) spin crossover defect grid complex

The structural evolution of spin crossover (SCO) complexes during their spin transition at equilibrium and out-of-equilibrium conditions needs to be understood to enable their successful utilisation in displays, actuators and memory components. In this study, diffraction techniques were employed to study the structural changes accompanying the temperature increase and the light irradiation of a defect [2 × 2] triiron(II) metallogrid of the form [Fe II 3 L H 2 (HL H ) 2 ](BF 4 ) 4 ·4MeCN (FE3), L H = 3,5-bis{6-(2,2'-bipyridyl)}pyrazole. Although a multi-temperature crystallographic investigation on single crystals evidenced that the compound does not exhibit a thermal spin transition, the structural analysis of the defect grid suggests that the flexibility of the grid, provided by a metal-devoid vertex, leads to interesting characteristics that can be used for intermolecular cooperativity in related thermally responsive systems. Time-resolved photocrystallography results reveal that upon excitation with a ps laser pulse, the defect grid shows the first two steps of the out-of-equilibrium process, namely the photoinduced and elastic steps, occurring at the ps and ns time scales, respectively. Similar to a previously reported [2 × 2] tetrairon(II) metallogrid, FE3 exhibits a local distortion of the entire grid during the photoinduced step and a long-range distortion of the lattice during the elastic step. Although the lifetime of the pure photoinduced high spin (HS) state is longer in the tetranuclear grid than in the defect grid, suggesting that the global nuclearity plays a crucial role for the lifetime of the photoinduced species, the influence of the co-crystalising solvent on the lifetime of the photoinduced HS state remains unknown. This study sheds light on the out-of-equilibrium dynamics of a thermally silent defect triiron SCO metallogrid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Fe3P3PbO13 by Materials Project

PbFe3O(PO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.92–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 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 1.90–2.02 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.70 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, 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. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3P3H12C2N2O13F2 by Materials Project

(Fe3(PO4)3F2)2(CH3NH3)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight methylammonium molecules, four water molecules, and one Fe3(PO4)3F2 framework. In the Fe3(PO4)3F2 framework, there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with four PO4 tetrahedra and corners with two FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. Both Fe–F bond lengths are 2.03 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.89–2.03 Å. The Fe–F bond length is 2.05 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. The Fe–F bond length is 2.07 Å. There are three 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 FeO4F2 octahedra and corners with three FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4F2 octahedra and corners with two FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4F2 octahedra and corners with three FeO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Fe+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2P4Pb3O17 by Materials Project

Fe2Pb3P4O17 crystallizes in the tetragonal P4_1 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 six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the second Fe3+ site, 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 2.00–2.07 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.85 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.03 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.54 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 corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. 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 corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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+, one Pb+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.67+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgP2O7 by Materials Project

AgFeP2O7 crystallizes in the monoclinic P2_1/c 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 1.97–2.09 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.07 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2P4Pb3O16 by Materials Project

Fe2Pb3(PO4)4 crystallizes in the monoclinic P2_1/c 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 2.01–2.08 Å. There are two inequivalent Pb2+ sites. In the first 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 2.42–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.75 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 36–45°. 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 corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Weathering of Basaltic Rocks from the Gusev Plains up into the Columbia Hills from the Perspective of the MER Mossbauer Spectrometer

Rocks on the ejecta blanket of Bonneville crater and along Spirit s traverse over the Gusev plains towards the Columbia Hills are angular and strewn across the surface. They have a basaltic composition [1,2], and their Mossbauer spectra are dominated by an olivine doublet [1]. The ubiquitous presence of abundant olivine in rocks and in surrounding soil suggests that physical rather than chemical weathering processes currently dominate the plains at Gusev crater [1]. However, MB spectra of rocks and outcrops in the Columbia Hills suggest more aggressive alteration processes have occurred. Ascending into the hills, Spirit encountered outcrop and rocks exhibiting layered structures. Some scattered rocks at the foot of the Columbia Hills appeared "rotten" or highly altered by physical and/or chemical processes (fig. 1). Mossbauer spectra of those rocks show a decrease in olivine accompanied by an increase in the Fe-oxides magnetite, hematite, and nanophase Fe3+ -oxides (fig. 2), suggesting that chemical weathering processes in the presence of water have altered these rocks and outcrops.

Schroeder, C.↗
DOE OSTI2020

Materials Data on Fe3Pb5F19 by Materials Project

Pb5Fe3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.94 Å) and one longer (2.01 Å) Fe–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Fe2(SO4)3 by Materials Project

Fe2Tl2(SO4)3 crystallizes in the cubic P2_13 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 six equivalent SO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.52 Å. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Tl1+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, three Tl1+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe2P2H5O11 by Materials Project

NaFe2P2H3O10H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one NaFe2P2H3O10 framework. In the NaFe2P2H3O10 framework, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.69–3.09 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 FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 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 four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. 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 corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. 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 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFeF5 by Materials Project

ZnFeF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.96–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePH4NO4F by Materials Project

NH4FePO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight ammonium molecules and one FePO4F framework. In the FePO4F framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There is one shorter (1.98 Å) and one longer (2.01 Å) Fe–F bond length. 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 four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ 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 Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Te3ClO10 by Materials Project

Fe3Te3O10Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.99 Å. The Te–Cl bond length is 2.93 Å. In the second 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 1.86–1.97 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.43 Å. The Te–Cl bond length is 2.88 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Sb3P3(BrO6)3 by Materials Project

Fe7Sb3P3(O6Br)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.28 Å. The Fe–Br bond length is 2.62 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three equivalent PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. The Fe–Br bond length is 2.64 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- and one Br1- atom to form distorted FeBrO5 octahedra that share corners with three PO4 tetrahedra and edges with three FeBrO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.28 Å. The Fe–Br bond length is 2.61 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are two shorter (2.12 Å) and four longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.15 Å) Sb–O bond lengths. In the second Sb1+ site, Sb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.17 Å) Sb–O bond lengths. 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 eight FeBrO5 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight FeBrO5 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe3+ and two equivalent Sb1+ atoms to form a mixture of edge and corner-sharing OFe2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Sb1+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Fe3+ and two equivalent Sb1+ atoms to form a mixture of edge and corner-sharing OFe2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C9SeSO9 by Materials Project

Fe3C3SeSO3(CO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules and two Fe3C3SeSO3 clusters. In each Fe3C3SeSO3 cluster, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+, one Se2-, and one S2- atom. There are a spread of Fe–C bond distances ranging from 1.81–1.90 Å. The Fe–Se bond length is 2.47 Å. The Fe–S bond length is 2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Se2- and one S2- atom. The Fe–Se bond length is 2.84 Å. The Fe–S bond length is 2.33 Å. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to one Se2- and one S2- atom. The Fe–Se bond length is 2.45 Å. The Fe–S bond length is 2.35 Å. There are three inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb2Fe2(PO4)6 by Materials Project

BaNb2Fe2(PO4)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.72 Å) and four longer (2.76 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.96–2.03 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 1.96–2.09 Å. There are three 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 NbO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ 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. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Fe2(SO4)3 by Materials Project

K2Fe2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.41 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.19 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 equivalent SO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.17 Å) Fe–O bond lengths. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Fe3+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ca5Mn3Fe8F56 by Materials Project

Ba8Ca5Mn3Fe8F56 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.23 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.23–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.64 Å. In the third Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Ca–F bond distances ranging from 2.21–2.32 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.26 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CaF6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. In the fourth Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Fe3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one Fe3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one Fe3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Fe3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗