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DOE OSTI2020

Materials Data on Mo3O8 by Materials Project

Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.88–2.27 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modulating Chemical Environments of Metal–Organic Framework-Supported Molybdenum(VI) Catalysts for Insights into the Structure–Activity Relationship in Cyclohexene Epoxidation

Solid supports are crucial in heterogeneous catalysis due to their profound effects on catalytic activity and selectivity. However, elucidating the specific effects arising from such supports remains challenging. We selected a series of metal–organic frameworks (MOFs) with 8-connected Zr 6 nodes as supports to deposit molybdenum(VI) onto to study the effects of pore environment and topology on the resulting Mo-supported catalysts. As characterized by X-ray absorption spectroscopy (XAS) and single-crystal X-ray diffraction (SCXRD), we modulated the chemical environments of the deposited Mo species. For Mo-NU-1000, the Mo species monodentately bound to the Zr 6 nodes were anchored in the microporous c-pore, but for Mo-NU-1008 they were bound in the mesopore of Mo-NU-1008. Both monodentate and bidentate modes were found in the mesopore of Mo-NU-1200. Cyclohexene epoxidation with H 2 O 2 was probed to evaluate the support effect on catalytic activity and to unveil the resulting structure–activity relationships. SCXRD and XAS studies demonstrated the atomically precise structural differences of the Mo binding motifs over the course of cyclohexene epoxidation. No apparent structural change was observed for Mo-NU-1000, whereas the monodentate mode of Mo species in Mo-NU-1008 and the monodentate and bidentate Mo species in Mo-NU-1200 evolved to a new bidentate mode bound between two adjacent oxygen atoms from the Zr 6 node. This work demonstrates the great advantage of using MOF supports for constructing heterogeneous catalysts with modulated chemical environments of an active species and elucidating structure–activity relationships in the resulting reactions.

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

Materials Data on Sb(MoS)2 by Materials Project

Sb(MoS)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded in a 6-coordinate geometry to two equivalent Sb3- and four S2- atoms. Both Mo–Sb bond lengths are 2.91 Å. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded in a 3-coordinate geometry to three equivalent Sb3- and three equivalent S2- atoms. There are one shorter (2.88 Å) and two longer (2.92 Å) Mo–Sb bond lengths. There are two shorter (2.37 Å) and one longer (2.39 Å) Mo–S bond lengths. Sb3- is bonded in a 5-coordinate geometry to five Mo+3.50+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Mo5 by Materials Project

Mo5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to six Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.60–2.85 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Ge atoms. Both Mo–Mo bond lengths are 2.50 Å. All Mo–Ge bond lengths are 2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight equivalent Mo and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Mo7O30 by Materials Project

La7Mo7O30 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.01 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with eight MoO6 octahedra. There are six shorter (2.65 Å) and six longer (2.67 Å) La–O bond lengths. There are two inequivalent Mo+5.57+ sites. In the first Mo+5.57+ site, Mo+5.57+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Mo–O bond distances ranging from 1.81–2.24 Å. In the second Mo+5.57+ site, Mo+5.57+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Mo–O bond lengths are 2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Mo+5.57+ atoms to form a mixture of distorted corner and edge-sharing OLa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Mo+5.57+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+5.57+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Mo+5.57+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Mo+5.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11Mo6C5 by Materials Project

Mo6Fe11C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 2-coordinate geometry to one Fe and three C atoms. The Mo–Fe bond length is 2.71 Å. There are a spread of Mo–C bond distances ranging from 2.08–2.38 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to one Fe and two equivalent C atoms. The Mo–Fe bond length is 2.78 Å. Both Mo–C bond lengths are 2.20 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.48 Å. There are one shorter (1.99 Å) and one longer (2.09 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.49 Å. Both Fe–C bond lengths are 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.93 Å. In the fourth Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.98 Å. In the fifth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent CFe2Mo4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to three Mo and four Fe atoms. In the second C site, C is bonded to four equivalent Mo and two equivalent Fe atoms to form CFe2Mo4 octahedra that share edges with two equivalent FeFe6Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6Mo2P3 by Materials Project

Mo2Ni6P3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mo is bonded in a 12-coordinate geometry to two equivalent Mo, nine Ni, and four P atoms. Both Mo–Mo bond lengths are 3.05 Å. There are a spread of Mo–Ni bond distances ranging from 2.74–3.07 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.52 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Mo and three P atoms. There are one shorter (2.17 Å) and two longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded to four equivalent Mo and four P atoms to form distorted face-sharing NiMo4P4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to four equivalent Mo and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to two equivalent Mo and five P atoms. There are one shorter (2.29 Å) and four longer (2.56 Å) Ni–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Mo and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Mo and seven Ni atoms.

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 Mo3H by Materials Project

(Mo)6H2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrogen molecules and one Mo framework. In the Mo framework, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Mo–Mo bond lengths are 2.63 Å. In the second Mo site, Mo is bonded in a body-centered cubic geometry to eight equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MoO2)2 by Materials Project

Mg(MoO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MoO4 tetrahedra, corners with two MoO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MoO4 tetrahedra, corners with three MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one MoO4 tetrahedra, corners with four MoO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MoO4 tetrahedra, corners with two MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.17–2.22 Å. In the second Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mo–O bond distances ranging from 2.01–2.35 Å. In the third Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MoO4 tetrahedra, corners with two MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.16 Å. In the fifth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra, corners with three MoO4 trigonal pyramids, edges with two equivalent MoO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.22 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form distorted MoO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–72°. There are a spread of Mo–O bond distances ranging from 1.99–2.65 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra, corners with three MoO4 trigonal pyramids, edges with two equivalent MoO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one MoO4 tetrahedra, corners with four MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.17–2.19 Å. In the ninth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Mo–O bond distances ranging from 2.02–2.30 Å. In the tenth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one MoO4 tetrahedra, corners with four MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.21 Å. In the eleventh Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Mo–O bond distances ranging from 2.09–2.15 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Mo–O bond distances ranging from 2.08–2.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Mo3+ atoms to form distorted corner-sharing OMgMo3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and two Mo3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Mo2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three Mo3+ atoms to form distorted OMgMo3 trigonal pyramids that share corners with two OMgMo3 tetrahedra, corners with four OMo4 trigonal pyramids, and an edgeedge with one OMg2Mo2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mo3+ atoms to form a mixture of distorted corner and edge-sharing OMo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Mo3+ atoms to form distorted OMgMo3 tetrahedra that share a cornercorner with one OMgMo3 tetrahedra, corners with two OMo4 trigonal pyramids, an edgeedge with one OMgMo3 tetrahedra, and an edgeedge with one OMo4 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mo3+ atoms to form distorted OMgMo3 tetrahedra that share a cornercorner with one OMgMo3 tetrahedra, corners with two OMo4 trigonal pyramids, an edgeedge with one OMgMo3 tetrahedra, and an edgeedge with one OMo4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MoO2)2 by Materials Project

Mg(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, and edges with six MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three MoO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two MgO6 octahedra and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.21 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are two shorter (2.17 Å) and four longer (2.18 Å) Mo–O bond lengths. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mo–O bond distances ranging from 2.02–2.52 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three MoO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mo–O bond distances ranging from 2.05–2.22 Å. In the sixth Mo3+ site, Mo3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Mo–O bond lengths. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with two equivalent MoO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Mo–O bond distances ranging from 1.99–2.04 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the tenth Mo3+ site, Mo3+ is bonded in a trigonal planar geometry to three O2- atoms. All Mo–O bond lengths are 2.01 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Mo–O bond distances ranging from 1.98–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Mo3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(MoO2)2 by Materials Project

Ca(MoO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ca–O bond distances ranging from 2.19–2.27 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.28 Å. In the second Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Mo–O bond distances ranging from 1.99–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.28 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.28 Å. In the fifth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.16–2.26 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–77°. There are a spread of Mo–O bond distances ranging from 2.09–2.25 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.36 Å. In the ninth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the tenth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.32 Å. In the eleventh Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Mo–O bond distances ranging from 2.07–2.26 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Mo–O bond distances ranging from 1.98–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form distorted corner-sharing OCaMo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form corner-sharing OCaMo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(MoO2)2 by Materials Project

Zn(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mo–O bond distances ranging from 2.09–2.12 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three MoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are three shorter (2.09 Å) and one longer (2.12 Å) Mo–O bond lengths. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are three shorter (2.10 Å) and one longer (2.11 Å) Mo–O bond lengths. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three MoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the tenth Mo3+ site, Mo3+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of Mo–O bond distances ranging from 2.09–2.13 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are three shorter (2.09 Å) and one longer (2.13 Å) Mo–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Zn–O bond distances ranging from 2.05–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three MoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Zn–O bond distances ranging from 2.05–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.21 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.13–2.21 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.15–2.23 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(MoO2)2 by Materials Project

Ca(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Ca–O bond distances ranging from 2.21–2.32 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with six MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Ca–O bond distances ranging from 2.20–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.37 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.38 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.37 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.24 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.25 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.21 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Mo–O bond distances ranging from 2.06–2.33 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.19–2.21 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Mo–O bond distances ranging from 2.04–2.20 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.23 Å. In the tenth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Mo–O bond distances ranging from 2.04–2.23 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.23 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mo–O bond distances ranging from 2.05–2.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fourth O2- site, O2- is bonded to four Mo3+ atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form distorted corner-sharing OCaMo3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form a mixture of edge and corner-sharing OCaMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form OCaMo3 trigonal pyramids that share corners with three OMo4 trigonal pyramids and an edgeedge with one OCaMo3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form corner-sharing OCaMo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded to four Mo3+ atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn11(MoO4)12 by Materials Project

Na2Zn11(MoO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. 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 three ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.89 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–51°. 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 ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.87 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. There are eleven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.27 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.29 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.34 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.03–2.29 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.28 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.03–2.25 Å. In the ninth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. In the tenth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.22 Å. In the eleventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Zn2+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi10Mo3 by Materials Project

Mo3Bi10 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mo3Bi10 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.89–2.98 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.89–3.47 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.27–3.51 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo and three equivalent Bi atoms. In the third Bi site, Bi is bonded in a 10-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three Mo and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7Cu8(MoO4)12 by Materials Project

Cu8Zn7(MoO4)12 crystallizes in the triclinic P1 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 two equivalent CuO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. 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 corners with two equivalent CuO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Mo–O bond distances ranging from 1.79–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. 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 a cornercorner with one CuO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–64°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are eight inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.04–2.30 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–O bond distances ranging from 2.06–2.36 Å. In the third Cu+1.25+ site, Cu+1.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.06–2.35 Å. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cu–O bond distances ranging from 2.04–2.30 Å. In the fifth Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.25 Å. In the sixth Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.32 Å. In the seventh Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. In the eighth Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.26 Å. There are seven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.05–2.19 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.07–2.33 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu+1.25+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.25+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.25+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.25+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg3(MoO4)4 by Materials Project

Na2Mg3(MoO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.00 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.24–2.42 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Na–O bond distances ranging from 2.23–2.38 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.26–2.39 Å. There are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. 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 five MgO6 octahedra and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–58°. 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 four MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–68°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–69°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry t

36 MATERIALS SCIENCE↗