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DOE OSTI2020

Materials Data on Fe(MoO5)2 by Materials Project

Fe(MoO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(MoO5)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.31 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.48 Å. Fe is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.47 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. In the third O site, O is bonded in a linear geometry to one Mo and one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe(MoO5)2 by Materials Project

Fe(MoO5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Fe(MoO5)2 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There are a spread of Mo–O bond distances ranging from 1.72–1.94 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.15 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.21 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Mo and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.37 Å. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Mo and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KNa3V2(MoO5)2 by Materials Project

KNa3V2(MoO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.92 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.89 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.90 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.91 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.96 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.92 Å. In the seventh 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 2.59–3.20 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.88 Å. There are twenty-four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.03 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.05 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.97 Å. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.90 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.93 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.00 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.98 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.01 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.03 Å. In the twentieth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.99 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.93 Å. In the twenty-third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. There are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of V–O bond distances ranging from 1.77–1.91 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–45°. There is two shorter (1.78 Å) and two longer (1.88 Å) V–O bond length. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of V–O bond distances ranging from 1.76–1.90 Å. In the fifth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the sixth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the seventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the eighth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the ninth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the tenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the eleventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the twelfth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the thirteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the fourteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. In the fifteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the sixteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. There are sixteen inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mo–O bond distances ranging from 2.03–2.20 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Mo–O bond distances ranging from 2.03–2.20 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.16 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mo–O bond distances ranging from 2.03–2.22 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.16 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mo–O bond distances ranging from 2.03–2.22 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two V

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KMn2(MoO5)2 by Materials Project

KMn2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.29 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2Te(MoO5)3 by Materials Project

Rb2Te(MoO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.61 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.23 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. Te is bonded in a tetrahedral geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.81–1.89 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, two Mo, and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFe2(MoO5)2 by Materials Project

NaFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.45 Å) and two longer (2.74 Å) Na–O bond lengths. Mo is bonded to four O 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 46–68°. There are a spread of Mo–O bond distances ranging from 1.73–1.90 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mo and two equivalent Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Mo, and one Fe atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaCo2(MoO5)2 by Materials Project

NaCo2(MoO5)2 crystallizes in the monoclinic C2/m 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 CoO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.45 Å) and two longer (2.77 Å) Na–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.82 Å) and four longer (2.10 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KCo2(MoO5)2 by Materials Project

KCo2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.79 Å) and two longer (3.03 Å) K–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 1.79–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu3(MoO5)2 by Materials Project

Cu3(MoO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MoO5 by Materials Project

MoO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 1.77–2.20 Å. In the second Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fifth O site, O is bonded in a linear geometry to two Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent O atoms. In the eighth O site, O is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KFe2(MoO5)2 by Materials Project

KFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.72 Å) and two longer (3.01 Å) K–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Mo–O bond distances ranging from 1.74–1.88 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.86–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to one K, one Mo, and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Mo and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MoO5 by Materials Project

MoO5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two water molecules and one MoO4 sheet oriented in the (0, 1, 0) direction. In the MoO4 sheet, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.76–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaZn2(MoO5)2 by Materials Project

NaZn2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are four shorter (2.50 Å) and two longer (2.58 Å) Na–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.06–2.14 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mo and two equivalent Zn atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Zn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on UTl2(MoO5)2 by Materials Project

Tl2UO2(MoO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.40 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are four 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 2.84–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.39 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.39 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on U(MoO5)12 by Materials Project

U(MoO4)12(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexaoxane molecules, six trioxirane molecules, and three U(MoO4)12 clusters. In each U(MoO4)12 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.40 Å) and six longer (2.51 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.32 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo and one O atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2U(MoO5)2 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 OSTI2020

Materials Data on La3(MoO5)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2U(MoO5)2 by Materials Project

36 MATERIALS SCIENCE↗