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DOE OSTI2020

Materials Data on K3Na(RuO4)2 by Materials Project

K3Na(RuO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 3.01 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. All Na–O bond lengths are 2.40 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.77 Å) and three longer (1.81 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(SeO4)2 by Materials Project

K3Na(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.23 Å. In the second 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 2.65–3.29 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are four shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(RuO4)2 by Materials Project

K3Na(RuO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.65–3.19 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.18 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ru–O bond distances ranging from 1.78–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(FeO4)2 by Materials Project

K3Na(FeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.97 Å. In the second K site, K is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra. All Na–O bond lengths are 2.38 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.64 Å) and three longer (1.67 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K, one Na, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to one K and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(SO4)2 by Materials Project

K3Na(SO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are six shorter (2.95 Å) and six longer (3.34 Å) K–O bond lengths. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Na–O bond lengths are 2.41 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(SeO4)2 by Materials Project

K3Na(SeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 3.00 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.22 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.41 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na by Materials Project

K3Na crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are a spread of K–K bond distances ranging from 4.39–4.66 Å. Both K–Na bond lengths are 4.36 Å. In the second K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are a spread of K–K bond distances ranging from 4.39–4.66 Å. Both K–Na bond lengths are 4.36 Å. In the third K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are two shorter (4.39 Å) and two longer (4.66 Å) K–K bond lengths. Both K–Na bond lengths are 4.36 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. Both K–Na bond lengths are 4.36 Å. Na is bonded in a 12-coordinate geometry to six K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na by Materials Project

K3Na is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Na atoms. All K–K bond lengths are 4.33 Å. All K–Na bond lengths are 4.33 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Na is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na by Materials Project

K3Na is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Na atoms to form distorted KK8Na4 cuboctahedra that share corners with twelve equivalent KK8Na4 cuboctahedra, edges with eight equivalent NaK12 cuboctahedra, edges with sixteen equivalent KK8Na4 cuboctahedra, faces with four equivalent NaK12 cuboctahedra, and faces with fourteen equivalent KK8Na4 cuboctahedra. All K–K bond lengths are 4.46 Å. All K–Na bond lengths are 4.46 Å. Na is bonded to twelve equivalent K atoms to form distorted NaK12 cuboctahedra that share corners with twelve equivalent NaK12 cuboctahedra, edges with twenty-four equivalent KK8Na4 cuboctahedra, faces with six equivalent NaK12 cuboctahedra, and faces with twelve equivalent KK8Na4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(B3O5)4 by Materials Project

K3Na(B3O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 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 2.81–3.45 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.39 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.42 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.40 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.84 Å. There are three inequivalent Na1+ sites. In the first 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 2.39–2.88 Å. In the second 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 2.40–2.87 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 2.39–2.88 Å. There are thirty-six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventeenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the eighteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the nineteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. In the twentieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-seventh B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the thirtieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the thirty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the thirty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the thirty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two B3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the forty-first

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 K3NaCr2O8 by Materials Project

K3Na(CrO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.12 Å. In the second 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 2.66–3.18 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.45 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Na1+, and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaCr2O8 by Materials Project

K3Na(CrO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent CrO4 tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 2.98 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.20 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.40 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.65 Å) and three longer (1.67 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaCr2O8 by Materials Project

K3Na(CrO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.32 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.29 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom.

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