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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4Co9(MoO4)12 by Materials Project

Na4Co9(MoO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Na–O bond distances ranging from 2.36–2.41 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Na–O bond distances ranging from 2.35–2.43 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 CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 18–56°. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are nine inequivalent Co+2.22+ sites. In the first Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.06–2.15 Å. In the second Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.18 Å. In the third Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. In the fourth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.99–2.24 Å. In the fifth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. In the sixth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.87–2.39 Å. In the seventh Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 1.86–2.37 Å. In the eighth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.19 Å. In the ninth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.29 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Co+2.22+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Co+2.22+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo2(MoO5)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Co(MoO4)3 by Materials Project

Na4Co(MoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.44 Å) and two longer (2.63 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.58 Å) and two longer (2.63 Å) Na–O bond lengths. 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 2.46–2.71 Å. In the fourth 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 2.45–2.50 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.58 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is two shorter (1.77 Å) and two longer (1.84 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 two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.78 Å) and two longer (1.82 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 two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted ONa3Mo tetrahedra that share corners with two equivalent ONa3Mo tetrahedra, corners with two equivalent ONa2CoMo trigonal pyramids, and an edgeedge with one ONa2CoMo trigonal pyramid. In the sixth O2- site, O2- is bonded to two Na1+, one Mo6+, and one Co2+ atom to form distorted ONa2CoMo trigonal pyramids that share corners with two equivalent ONa3Mo tetrahedra, corners with two equivalent ONa2CoMo trigonal pyramids, and an edgeedge with one ONa3Mo tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Co(Mo3O16)2 by Materials Project

Na3Co(Mo3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.85 Å. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.58 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗