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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNa(MoO3)2 by Materials Project

KNa(MoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.83 Å) K–O bond lengths. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.82 Å) Na–O bond lengths. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.96 Å) and five longer (1.99 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent Mo5+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4Mo2 octahedra, edges with four equivalent OK2Na2Mo2 octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo5+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK4Mo2 octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(MoO4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3(MoO4)4 by Materials Project

K5Na3(MoO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.24 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.25 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.24 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.12 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–37°. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–39°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–39°. 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 three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, three Na1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two Na1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗