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DOE OSTI2020

Materials Data on FeCu5S4 by Materials Project

Cu5FeS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.55 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with fourteen CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.48 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Fe3+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAg7S6 by Materials Project

Ag7NbS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.27–2.37 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.83 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.62 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.71 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.14 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.77 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Pb17Se20 by Materials Project

Pr2Pb17Se20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with six PbSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with eight PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Pr–Se bond distances ranging from 2.93–3.09 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PbSe6 octahedra, corners with three equivalent PrSe6 octahedra, edges with three equivalent PrSe6 octahedra, and edges with seven PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Pb–Se bond distances ranging from 3.05–3.20 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six PbSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with ten PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Pb–Se bond distances ranging from 3.02–3.17 Å. In the third Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Pb–Se bond distances ranging from 3.00–3.21 Å. In the fourth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share a cornercorner with one PrSe6 octahedra, corners with three PbSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Pb–Se bond distances ranging from 2.93–3.31 Å. In the fifth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–Se bond distances ranging from 3.04–3.19 Å. In the sixth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PrSe6 octahedra, corners with four PbSe6 octahedra, an edgeedge with one PrSe6 octahedra, and edges with eleven PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Pb–Se bond distances ranging from 3.03–3.27 Å. In the seventh Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.09 Å) and four longer (3.12 Å) Pb–Se bond lengths. In the eighth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–Se bond distances ranging from 3.07–3.13 Å. In the ninth Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–Se bond distances ranging from 3.04–3.18 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Pb2+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Pr3+ and three equivalent Pb2+ atoms to form distorted SePr2Pb3 square pyramids that share corners with four SePrPb5 octahedra, edges with four SePrPb5 octahedra, and edges with four equivalent SePr2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third Se2- site, Se2- is bonded to one Pr3+ and five Pb2+ atoms to form distorted SePrPb5 octahedra that share corners with three SePr2Pb4 octahedra, corners with two equivalent SePr2Pb3 square pyramids, edges with seven SePrPb5 octahedra, and edges with three equivalent SePr2Pb3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the fourth Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with four SePb6 octahedra and edges with eleven SePrPb5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth Se2- site, Se2- is bonded to two equivalent Pr3+ and four Pb2+ atoms to form distorted SePr2Pb4 octahedra that share corners with four SePrPb5 octahedra, corners with two equivalent SePr2Pb3 square pyramids, edges with nine SePrPb5 octahedra, and an edgeedge with one SePr2Pb3 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl8O16 by Materials Project

CeAl8O16 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ce is bonded to twelve O atoms to form CeO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.49–2.57 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–1.84 Å. In the second Al site, Al is bonded in a linear geometry to two O atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five AlO6 octahedra and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the fourth Al site, Al is bonded in a linear geometry to two O atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) Al–O bond length. In the fifth Al site, Al is bonded in a square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five AlO6 octahedra and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the seventh Al site, Al is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. In the eighth Al site, Al is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Al atoms. In the second O site, O is bonded to four equivalent Ce and two Al atoms to form a mixture of edge and corner-sharing OCe4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded in a linear geometry to two Al atoms. In the fourth O site, O is bonded in a linear geometry to two Al atoms. In the fifth O site, O is bonded in a linear geometry to two Al atoms. In the sixth O site, O is bonded in a linear geometry to two Al atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Al atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent Al atoms. In the twelfth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the thirteenth O site, O is bonded in a linear geometry to two Al atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent Al atoms. In the fifteenth O site, O is bonded in a linear geometry to two Al atoms. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Mn3O6 by Materials Project

Mg2Mn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, edges with three equivalent MnO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with eight equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.18 Å) and two longer (2.28 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–75°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Mn+2.67+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with two equivalent OMg3Mn2 square pyramids, corners with four equivalent OMgMn3 tetrahedra, corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with three equivalent OMg3Mn2 square pyramids, edges with two equivalent OMgMn3 tetrahedra, and edges with three equivalent OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Mn+2.67+ atoms to form distorted OMgMn3 tetrahedra that share corners with five equivalent OMg3Mn2 square pyramids, corners with three equivalent OMgMn3 tetrahedra, corners with four equivalent OMg2Mn3 trigonal bipyramids, an edgeedge with one OMg3Mn2 square pyramid, and edges with two equivalent OMg2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Mg2+ and two equivalent Mn+2.67+ atoms to form OMg3Mn2 square pyramids that share corners with five equivalent OMgMn3 tetrahedra, corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with four equivalent OMg3Mn2 square pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with three equivalent OMg2Mn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14MoO24 by Materials Project

Bi14MoO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.09 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.88 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.02 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one MoO4 tetrahedra and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.89 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.84 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.78 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.87 Å. In the eleventh Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one MoO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.86 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.90 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.75 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn12O24 by Materials Project

LiMn12O24 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. There are seven inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.96 Å) and two longer (2.00 Å) Mn–O bond length. In the sixth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi2La3Ti6O18 by Materials Project

NaLi2La3Ti6O18 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with five equivalent LaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–2.90 Å. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with five equivalent NaO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.93 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with seven LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.98 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with seven LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one La3+, and two equivalent Ti4+ atoms to form distorted corner-sharing OLi2LaTi2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one La3+, and two equivalent Ti4+ atoms to form distorted corner-sharing OLi2LaTi2 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCuS2 by Materials Project

CuScS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent ScS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.55 Å) and three longer (2.67 Å) Sc–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ScS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sc3+ and three equivalent Cu1+ atoms to form SSc3Cu3 octahedra that share corners with six equivalent SSc3Cu trigonal pyramids, edges with six equivalent SSc3Cu3 octahedra, and edges with three equivalent SSc3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form distorted SSc3Cu trigonal pyramids that share corners with six equivalent SSc3Cu3 octahedra, corners with six equivalent SSc3Cu trigonal pyramids, and edges with three equivalent SSc3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTlCuS3 by Materials Project

ZrCuTlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent ZrS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.61 Å) and two longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ZrS6 octahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTlCuSe3 by Materials Project

ZrCuTlSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. All Zr–Se bond lengths are 2.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.46 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaFe2Cu2O11 by Materials Project

BaLaFe2Cu2O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.62–2.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.55 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is four shorter (1.85 Å) and one longer (1.92 Å) Fe–O bond length. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one FeO5 square pyramid, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. There are four shorter (1.89 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent FeO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ba, one La, one Fe, and one Cu atom. In the second O site, O is bonded to two equivalent Ba, two equivalent La, one Fe, and one Cu atom to form a mixture of distorted corner and edge-sharing OBa2La2FeCu octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the third O site, O is bonded in a distorted linear geometry to one Ba, one La, one Fe, and one Cu atom. In the fourth O site, O is bonded to two equivalent Ba, two equivalent La, one Fe, and one Cu atom to form a mixture of distorted corner and edge-sharing OBa2La2FeCu octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the fifth O site, O is bonded in a linear geometry to one Fe and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14WO24 by Materials Project

Bi14WO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid. All W–O bond lengths are 1.82 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.04 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.78 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.86 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.98 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.95 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.05 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.02 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.84 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.96 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.95 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one WO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.87 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTi22Fe18PbO76 by Materials Project

UTi22Fe18PbO76 crystallizes in the triclinic P1 space group. The structure is three-dimensional. U is bonded to six O atoms to form UO6 octahedra that share corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of U–O bond distances ranging from 1.90–2.30 Å. There are twenty-two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.53 Å. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two FeO6 octahedra, corners with two FeO4 tetrahedra, edges with three TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the sixth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.36 Å. In the seventh Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.27 Å. In the tenth Ti site, Ti is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.40 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.55 Å. In the twelfth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Ti–O bond distances ranging from 1.81–2.22 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one UO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the sixteenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.34 Å. In the seventeenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.40 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the nineteenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.49 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ti–O bond distances ranging from 1.80–2.43 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Ti–O bond distances ranging from 1.77–2.20 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Fe–O bond distances ranging from 1.90–2.18 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Fe–O bond distances ranging from 1.82–2.00 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.39 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one FeO5 square pyramid, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Fe–O bond distances ranging from 1.89–2.13 Å. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Fe–O bond distances ranging from 1.82–2.00 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the eighth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.28 Å. In the ninth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the twelfth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.56 Å. In the thirteenth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Fe–O bond distances ranging from 1.86–1.98 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the fifteenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–66°. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.75–1.93 Å. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Fe–O bond distances ranging from 1.87–2.18 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2O3 by Materials Project

B2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2P2H14O13 by Materials Project

Na2P2H14O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH11SO10 by Materials Project

AlH11SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.52 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3PH6PbSO14 by Materials Project

Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom.

36 MATERIALS SCIENCE↗