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DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is Low Tridymite structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twelve inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.78 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.75 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.76 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.78 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.77 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.75 Å. In the eighth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.75 Å. In the ninth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.78 Å. In the tenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.76 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.76 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.78 Å. There are twenty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the nineteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twentieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PW5O17 by Materials Project

W5PO17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent W+5.80+ sites. In the first W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the second W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the third W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.02 Å. In the sixth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.84–2.02 Å. In the seventh W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. In the eighth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.86–2.02 Å. In the ninth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the tenth W+5.80+ site, W+5.80+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one W+5.80+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.80+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP4(W2O7)8 by Materials Project

BaP4(W2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight WO6 octahedra and edges with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. There are eight inequivalent W+5.62+ sites. In the first W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.89–2.04 Å. In the second W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with five WO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. In the third W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the fourth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with four WO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the fifth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.86–2.06 Å. In the sixth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.84–2.07 Å. In the seventh W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with five WO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the eighth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with four WO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of W–O bond distances ranging from 1.81–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one BaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one BaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.62+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.62+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.62+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.62+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are fifteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.40 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.33 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.56 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Nb–O bond distances ranging from 1.81–2.36 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.83–2.05 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.86 Å) and two longer (1.88 Å) Nb–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo(CO)4 by Materials Project

KCo(CO)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.14 Å. In the third K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. In the fourth K1+ site, K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. There are four inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There are a spread of Co–C bond distances ranging from 1.73–1.75 Å. In the second Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. In the third Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. In the fourth Co1+ site, Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Co–C bond length. There are sixteen inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the sixth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the tenth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the eleventh C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the thirteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the fifteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the sixteenth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os4C12SO12 by Materials Project

Os4C12SO12 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os4C12SO12 clusters. there are eight inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fourth Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fifth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the sixth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.40 Å. In the seventh Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the eighth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. There are twenty-four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.18 Å) and one longer (3.45 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.19 Å) and one longer (3.49 Å) S–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. The O–C bond length is 1.16 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba13Nb14O42 by Materials Project

Ba13Nb14O42 is (Cubic) Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.97 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are two shorter (2.89 Å) and ten longer (2.93 Å) Ba–O bond lengths. There are eight inequivalent Nb+4.14+ sites. In the first Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the second Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.07 Å) and one longer (2.08 Å) Nb–O bond lengths. In the third Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the fourth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. In the fifth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the sixth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the seventh Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. In the eighth Nb+4.14+ site, Nb+4.14+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–O bond lengths are 2.07 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.14+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.14+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.14+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNb2O7 by Materials Project

TiNb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NbO6 octahedra and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.39 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.82–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ti–O bond distances ranging from 1.81–2.35 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.38 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Nb–O bond distances ranging from 1.93–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.31 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.39 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the twelfth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ti4+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(WO3)20 by Materials Project

Na7(WO3)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.80 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.78 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.81 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.78 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.82 Å. There are twenty inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.91 Å) and five longer (1.95 Å) W–O bond length. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.95 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–2.02 Å. In the twentieth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to two W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two W atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two W atoms. In the twenty-seventh O site, O is bonded in a linear geometry to two W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a linear geometry to two W atoms. In the thirty-second O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fifth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirty-ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fortieth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Nb7O21 by Materials Project

Sr6Nb7O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.94 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.92 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.92 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the third Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the fifth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the sixth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the seventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are one shorter (2.03 Å) and five longer (2.04 Å) Nb–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb7O19 by Materials Project

K3Nb7O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.84–3.21 Å. In the second K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.77 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.83 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.78 Å. In the fifth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.82 Å. In the sixth 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 2.82–3.23 Å. There are fourteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Nb–O bond distances ranging from 1.85–2.27 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Nb–O bond distances ranging from 1.86–2.27 Å. In the thirteenth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two K1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded to two K1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Nb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded to two K1+ and two Nb5+ atoms to form distorted corner-sharing OK2Nb2 tetrahedra. In the thirty-first O2- site, O2- is bonded to two K1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Nb2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb13O33 by Materials Project

NaNb13O33 is Potassium Silver Cyanide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.60 Å. There are thirteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.44 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Nb–O bond distances ranging from 1.87–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Nb–O bond distances ranging from 1.87–2.22 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.37 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.42 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.39 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.44 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.28 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.86–2.29 Å. In the twelfth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.89–2.05 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-first O2- site, O2- is bonded to two equivalent Na1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing ONa2Nb2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba6Yb3Bi5O24 by Materials Project

K2Ba6Yb3Bi5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two YbO6 octahedra, and faces with six BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.07–3.19 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two YbO6 octahedra, and faces with six BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.06–3.21 Å. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.13 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.06–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.12 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Yb–O bond distances ranging from 2.23–2.26 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Yb–O bond distances ranging from 2.22–2.28 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Yb–O bond distances ranging from 2.22–2.28 Å. There are five inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six YbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–O bond distances ranging from 2.11–2.13 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four YbO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Bi–O bond distances ranging from 2.09–2.22 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four BiO6 octahedra, faces with four KO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four BiO6 octahedra, faces with four KO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four YbO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.09–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two Ba2+, and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two Ba2+, and two Bi5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ta22O62 by Materials Project

La5Ta22O62 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.52 Å) and four longer (2.71 Å) La–O bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.58–2.78 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. In the fourth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–3.25 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.55–3.26 Å. There are nine inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fourth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the fifth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the seventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the eighth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the ninth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. The O–Ta bond length is 1.99 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.92 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.91 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one La and two equivalent Ta atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.98 Å. In the eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.94 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.09 Å. In the twelfth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the sixteenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. The O–Ta bond length is 2.02 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.08 Å. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.96 Å. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.95 Å. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.05 Å. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-sixth O site, O is bonded to two La and two Ta atoms to form corner-sharing OLa2Ta2 tetrahedra. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H10C6S3N4 by Materials Project

Cu2C3(NS)3C3H7NH3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four trimethylazanium molecules and one Cu2C3(NS)3 framework. In the Cu2C3(NS)3 framework, there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two N3- and two S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. Both Cu–N bond lengths are 1.90 Å. There are one shorter (2.41 Å) and one longer (2.55 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form distorted corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. There are a spread of Cu–S bond distances ranging from 2.32–2.49 Å. In the third Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form distorted corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. There are two shorter (2.33 Å) and one longer (2.49 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to two N3- and two S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Cu–N bond length. There are one shorter (2.44 Å) and one longer (2.51 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to two N3- and two S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. There is one shorter (1.90 Å) and one longer (1.93 Å) Cu–N bond length. There are one shorter (2.41 Å) and one longer (2.51 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to two N3- and two S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.93 Å) Cu–N bond length. There are one shorter (2.40 Å) and one longer (2.54 Å) Cu–S bond lengths. In the seventh Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form distorted corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.88 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.49 Å. In the eighth Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form distorted corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. There are a spread of Cu–S bond distances ranging from 2.33–2.49 Å. There are twelve inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fourth C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fifth C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the sixth C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the seventh C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eighth C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the ninth C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the tenth C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the eleventh C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the twelfth C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the eighth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the ninth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the tenth N3- site, N3- is bonded in a distorted linear geometry to one Cu1+ and one C1+ atom. In the eleventh N3- site, N3- is bonded in a distorted linear geometry to one Cu1+ and one C1+ atom. In the twelfth N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one C1+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHg2C6(SN)6 by Materials Project

MnHg2C6(NS)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal bipyramidal geometry to five N3- atoms. There are a spread of Mn–N bond distances ranging from 2.04–2.17 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent N3- and three S2- atoms to form distorted HgS3N2 square pyramids that share a cornercorner with one HgS4 trigonal pyramid and an edgeedge with one HgS3N2 square pyramid. There are one shorter (2.55 Å) and one longer (2.98 Å) Hg–N bond lengths. There are a spread of Hg–S bond distances ranging from 2.48–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–3.36 Å. In the fourth Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.57–2.81 Å. There are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.62 Å. In the seventh C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eighth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the ninth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the tenth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eleventh C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the twelfth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Mn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the ninth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the twelfth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one C4+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Hg2+ and one C4+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8C24(SO7)3 by Materials Project

Co3C10O9Co5C14(SO4)3 is alpha La structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Co3C10O9 clusters and four Co5C14(SO4)3 clusters. In each Co3C10O9 cluster, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.77–1.92 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. There are ten inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a 3-coordinate geometry to three Co2+ atoms. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Co5C14(SO4)3 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.78–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the fourth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.88 Å. The Co–S bond length is 2.34 Å. In the fifth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.89 Å. The Co–S bond length is 2.34 Å. There are fourteen inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted trigonal planar geometry to one Co2+ and two S2- atoms. Both C–S bond lengths are 1.74 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to two Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a 1-coordinate geometry to two Co2+ and one S2- atom. The C–S bond length is 1.75 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr2H(CO)10 by Materials Project

KCr2H(CO)10 crystallizes in the triclinic P-1 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 2.74–3.14 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 2.96–3.37 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a square pyramidal geometry to five C+1.20+ atoms. There are a spread of Cr–C bond distances ranging from 1.86–1.91 Å. In the second Cr3+ site, Cr3+ is bonded in a 1-coordinate geometry to four C+1.20+ and one O2- atom. There are a spread of Cr–C bond distances ranging from 1.87–1.99 Å. The Cr–O bond length is 1.71 Å. In the third Cr3+ site, Cr3+ is bonded to five C+1.20+ and one H1+ atom to form corner-sharing CrHC5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–C bond distances ranging from 1.86–1.91 Å. The Cr–H bond length is 1.74 Å. In the fourth Cr3+ site, Cr3+ is bonded to five C+1.20+ and one H1+ atom to form corner-sharing CrHC5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–C bond distances ranging from 1.86–1.92 Å. The Cr–H bond length is 1.77 Å. There are twenty inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.20+ site, C+1.20+ is bonded in an L-shaped geometry to one H1+ and one O2- atom. The C–H bond length is 1.13 Å. The C–O bond length is 1.71 Å. In the ninth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.20+ site, C+1.20+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.22 Å. In the thirteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the twentieth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Cr3+ atoms. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent Cr3+ atoms. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.20+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to two C+1.20+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.20+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom.

36 MATERIALS SCIENCE↗