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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2(MoO4)3 by Materials Project

Fe2(MoO4)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent MoO5 trigonal bipyramids and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.78–2.07 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.49 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent FeO5 square pyramids, corners with three MoO5 trigonal bipyramids, and an edgeedge with one FeO5 square pyramid. There are a spread of Mo–O bond distances ranging from 1.77–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO5 square pyramid, corners with two equivalent MoO5 trigonal bipyramids, and edges with two MoO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.04 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Mo6+ and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(MoO4)3 by Materials Project

Fe2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. All Mo–O bond lengths are 1.79 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.04 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(MoO4)3 by Materials Project

Fe2(MoO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–39°. All Mo–O bond lengths are 1.79 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. 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 six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.04 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(MoO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2023

Elucidating the role of $\mathrm{Fe}$-$\mathrm{Mo}$ interactions in the metal oxide precursors for Fe promoted $\mathrm{Mo/ZSM}$-5 catalysts in non-oxidative methane dehydroaromatization

Literature shows that adding Fe as a separate phase to MoO 3 /ZSM-5 catalysts can improve benzene selectivity in methane dehydroaromatization (MDA), but only when added in small quantities, making it difficult to characterize the state of Fe in the catalyst and understand the role of Fe-Mo interactions on the catalytic properties. We explore how the nature of the Mo-Fe interactions in the catalyst precursor can influence the stability and product selectivity in MDA, by employing for the first time Fe 2 (MoO 4 ) 3 /ZSM-5 as a catalyst precursor in MDA. We have compared the activity of Fe 2 (MoO 4 ) 3 /ZSM-5 with monometallic MoO 3 /ZSM-5 and mixed MoO 3 + Fe 2 O 3 /ZSM-5 containing equivalent Mo and Fe loadings and found that Fe 2 (MoO 4 ) 3 /ZSM-5 shows higher benzene selectivity than the mixed MoO 3 + Fe 2 O 3 /ZSM-5 catalyst and exhibits higher stability in reaction compared to the monometallic MoO3/ZSM-5 catalyst. Structural characterization suggests that Fe 2 (MoO 4 ) 3 partially segregates to Fe 2 O 3 and amorphous MoO x during thermal pretreatment. The MoO x species migrate into the zeolite channels during pretreatment, while Fe oxides remain on the external surface of the zeolite. Gas adsorption/desorption techniques and density functional theory calculations demonstrate that the preexisting Fe 2 O 3 phases on the external surface of the zeolite in the mixed MoO 3 + Fe 2 O 3 /ZSM-5 precursor trap (MoO 3 ) 3 clusters preventing them from migrating into the zeolite channels during pretreatment, whereas gradual formation of amorphous MoOx together with the segregation of the Fe 2 O 3 phase when using the Fe 2 (MoO 4 ) 3 precursor diminishes trapping of (MoO 3 ) 3 and consequently enhances migration and anchoring of the MoO x species in the zeolite channels, boosting selectivity to benzene. Characterization of used catalysts suggests that the presence of Fe promotes formation of structured carbon nanofibers which reduce the rate of catalyst deactivation.

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

Materials Data on Li2Fe2(MoO4)3 by Materials Project

Li2Fe2(MoO4)3 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 to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.21–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 2.19–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Fe(MoO4)3 by Materials Project

Cs4Fe(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.38 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.35 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.38 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe2Mo2H3O10 by Materials Project

NaMo2Fe2H3O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.55–2.62 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.45 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Fe2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Fe2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗