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DOE OSTI2020

Materials Data on Na4V2C4SO16 by Materials Project

Na4V2C4SO16 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. All Na–O bond lengths are 2.47 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.49 Å. V5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V5+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V5+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaCO4 by Materials Project

LaKOCO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one K2O2 sheet oriented in the (0, 0, 1) direction and one LaCO3 sheet oriented in the (0, 0, 1) direction. In the K2O2 sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.57–2.98 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.57–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the second O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the third O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the fourth O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the LaCO3 sheet, there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2O3 by Materials Project

Pb2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Pb–O bond distances ranging from 2.18–2.30 Å. In the second Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Pb–O bond distances ranging from 2.19–2.31 Å. In the third Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Pb–O bond distances ranging from 2.20–2.30 Å. In the fourth Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Pb–O bond distances ranging from 2.20–2.30 Å. In the fifth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.88 Å. In the sixth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.77 Å. In the seventh Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.95 Å. In the eighth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.84 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sc4Zn2(MoO4)9 by Materials Project

Na2Sc4Zn2(MoO4)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.60 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.62 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.60 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.14 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.13 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.13 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.14 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.12 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.15 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. There are eighteen inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the thirteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the fourteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the fifteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the sixteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the seventeenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the eighteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the thirty-second O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Fe2C4SO16 by Materials Project

Na2Fe2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.49 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one S atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one S atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Cr3B8 by Materials Project

V9Cr3B8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.26 Å) and two longer (2.28 Å) V–B bond lengths. In the second V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are two shorter (2.25 Å) and four longer (2.26 Å) V–B bond lengths. In the third V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.26 Å) and two longer (2.28 Å) V–B bond lengths. In the fourth V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.27 Å. In the fifth V2+ site, V2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.29 Å) and two longer (2.31 Å) V–B bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Cr–B bond lengths. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Cr–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Cr2+, and one B3- atom. The B–B bond length is 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six V2+, two Cr2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Cr2+, and one B3- atom. The B–B bond length is 1.80 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to six V2+, two Cr2+, and one B3- atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPt by Materials Project

PtPd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Pd2+ atoms to form a mixture of edge, corner, and face-sharing PtPd6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. All Pt–Pd bond lengths are 2.80 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Pd2+ atoms to form PtPd6Pt10 cuboctahedra that share corners with twelve PtPd6Pt6 cuboctahedra, edges with sixteen PtPd6Pt6 cuboctahedra, and faces with sixteen equivalent PtPd6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–5.58 Å. All Pt–Pd bond lengths are 2.80 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. In the second Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. In the third Pd2+ site, Pd2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Pd–Pt bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba(NO2)4 by Materials Project

K2Ba(NO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.90 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.90 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (3.03 Å) and four longer (3.08 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (3.03 Å) and four longer (3.09 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.89 Å) and four longer (3.02 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.89 Å) and four longer (3.02 Å) Ba–O bond lengths. There are eight inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the sixth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the seventh N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the eighth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2N7O16 by Materials Project

K4Ba2N7O16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (3.03 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (3.02 Å) and four longer (3.06 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (3.00 Å) and four longer (3.09 Å) Ba–O bond lengths. There are seven inequivalent N+3.43+ sites. In the first N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the fourth N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the fifth N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the sixth N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the seventh N+3.43+ site, N+3.43+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N+3.43+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ba2+, and one O2- atom. The O–O bond length is 1.35 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N+3.43+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ba2+, and one N+3.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Al14O33 by Materials Project

Sr12Al14O33 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with six AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.27–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO5 square pyramid and corners with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.27–2.63 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.62 Å. In the eighth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.62 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with four AlO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with three AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with two OSr2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and an edgeedge with one OSr2Al2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with two OSr2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with eight OSr2Al2 trigonal pyramids, and an edgeedge with one OSr2Al2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with four OSr2Al2 trigonal pyramids, and edges with three OSr2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and an edgeedge with one OSr2Al2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with eight OSr2Al2 trigonal pyramids, and an edgeedge with one OSr2Al2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with four OSr2Al2 trigonal pyramids, and edges with three OSr2Al2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPt by Materials Project

PtCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing PtCu6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å. All Pt–Cu bond lengths are 2.67 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Cu2+ atoms to form distorted PtCu6Pt10 cuboctahedra that share corners with twelve PtCu6Pt6 cuboctahedra, edges with sixteen PtCu6Pt6 cuboctahedra, and faces with sixteen equivalent PtCu6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.75–5.49 Å. All Pt–Cu bond lengths are 2.67 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. In the second Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Cu–Pt bond lengths are 2.67 Å. In the third Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPt by Materials Project

PtNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing PtNi6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.63 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Ni2+ atoms to form distorted PtNi6Pt10 cuboctahedra that share corners with twelve PtNi6Pt6 cuboctahedra, edges with sixteen PtNi6Pt6 cuboctahedra, and faces with sixteen equivalent PtNi6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.72–5.44 Å. All Pt–Ni bond lengths are 2.63 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. In the second Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Ni–Pt bond lengths are 2.63 Å. In the third Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeS2 by Materials Project

Li2FeS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.50 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.52 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.52 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eight LiS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.33–2.35 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eight LiS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.33–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted hexagonal planar geometry to four Li1+ and two Fe2+ atoms. In the second S2- site, S2- is bonded in a distorted hexagonal planar geometry to four Li1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a distorted hexagonal planar geometry to four Li1+ and two Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr3CaZr16(PO4)24 by Materials Project

Sr3CaZr16(PO4)24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted hexagonal planar geometry to six O atoms. All Sr–O bond lengths are 2.57 Å. In the second Sr site, Sr is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Sr–O bond lengths are 2.57 Å. Ca is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Ca–O bond lengths are 2.51 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Zr–O bond lengths. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.18 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Zr–O bond lengths. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Zr–O bond lengths. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.19 Å) Zr–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. The O–Zr bond length is 2.13 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. The O–Zr bond length is 2.08 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2O3 by Materials Project

Pb2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Pb–O bond distances ranging from 2.17–2.28 Å. In the second Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the third Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the fourth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.83 Å. In the fifth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.89 Å. In the sixth Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Pb–O bond distances ranging from 2.17–2.28 Å. In the seventh Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the eighth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.88 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the second O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPt by Materials Project

CoPt crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. In the second Co2+ site, Co2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. In the third Co2+ site, Co2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six Co2+ and six equivalent Pt2- atoms to form a mixture of distorted face, edge, and corner-sharing PtCo6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å. In the second Pt2- site, Pt2- is bonded to six Co2+ and ten equivalent Pt2- atoms to form distorted PtCo6Pt10 cuboctahedra that share corners with twelve PtCo6Pt6 cuboctahedra, edges with sixteen PtCo6Pt6 cuboctahedra, and faces with sixteen equivalent PtCo6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.71–5.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPt by Materials Project

PtCr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six Cr2+ and six equivalent Pt2- atoms to form a mixture of distorted edge, corner, and face-sharing PtCr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å. In the second Pt2- site, Pt2- is bonded to six Cr2+ and ten equivalent Pt2- atoms to form distorted PtCr6Pt10 cuboctahedra that share corners with twelve PtCr6Pt6 cuboctahedra, edges with sixteen PtCr6Pt6 cuboctahedra, and faces with sixteen equivalent PtCr6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.71–5.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na3B5Se9 by Materials Project

Na3B5Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.56 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.58 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.50 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.96–3.61 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) B–Se bond lengths. In the third B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the fourth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the fifth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) B–Se bond lengths. In the sixth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the seventh B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the eighth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the ninth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.10 Å) B–Se bond lengths. In the tenth B3+ site, B3+ is bonded to four Se2- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and two B3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Na1+ and two B3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗