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DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.14–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.93–2.28 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.95–2.21 Å. In the third Co4+ site, Co4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.52 Å. In the fourth Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with five OLi3Mn2Co octahedra, a cornercorner with one OLi3Mn2Co square pyramid, and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with two OLi3Mn2Co octahedra, corners with four equivalent OLi3Mn2Co square pyramids, edges with eight OLi4Co2 octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with five OLi5Co octahedra, a cornercorner with one OLi3Mn2Co square pyramid, and edges with ten OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra, edges with ten OLi3Mn2Co octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn2+, and two equivalent Co4+ atoms. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co square pyramids that share corners with six OLi3Mn2Co octahedra, edges with eight OLi4Co2 octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with ten OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with two OLi4Co2 octahedra, edges with eight OLi5Co octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with five OLi3Co3 octahedra, edges with ten OLi3Mn2Co octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg14BO15 by Materials Project

RbMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.47–2.80 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.16 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two MgO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–58°. There are a spread of Mg–O bond distances ranging from 2.11–2.50 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.97–2.28 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.96 Å) and two longer (2.00 Å) Mg–O bond length. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. B is bonded in a distorted single-bond geometry to five O atoms. There are a spread of B–O bond distances ranging from 1.47–2.18 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg4B trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O is bonded to four Mg and one B atom to form distorted OMg4B trigonal bipyramids that share corners with two equivalent ORbMg5 octahedra, corners with two equivalent OMg4B trigonal bipyramids, edges with four OMg4B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with four OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–25°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, edges with six ORbMg5 octahedra, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O site, O is bonded in a 5-coordinate geometry to five Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the ninth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with four OMg6 octahedra, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Rb and four Mg atoms. In the eleventh O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with four equivalent OMg5B octahedra, edges with seven ORbMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg4B trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2(PdRu)3 by Materials Project

Ta2(RuPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ta is bonded to six Ru and six Pd atoms to form TaPd6Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent TaPd6Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with twelve PdTa4Pd2Ru6 cuboctahedra, faces with six equivalent TaPd6Ru6 cuboctahedra, and faces with six PdTa4Pd2Ru6 cuboctahedra. There are a spread of Ta–Ru bond distances ranging from 2.71–2.78 Å. All Ta–Pd bond lengths are 2.81 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ta and four equivalent Pd atoms to form distorted RuTa4Pd4 cuboctahedra that share corners with eight equivalent TaPd6Ru6 cuboctahedra, corners with sixteen PdTa4Pd2Ru6 cuboctahedra, edges with four equivalent TaPd6Ru6 cuboctahedra, edges with four equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd2Ru6 cuboctahedra, and faces with two equivalent PdTa4Pd4Ru4 cuboctahedra. All Ru–Pd bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and eight Pd atoms. There are four shorter (2.78 Å) and four longer (2.81 Å) Ru–Pd bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and four equivalent Pd atoms. All Ru–Pd bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ta, six Ru, and two equivalent Pd atoms to form distorted PdTa4Pd2Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent PdTa4Pd2Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd4Ru4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra. Both Pd–Pd bond lengths are 2.75 Å. In the second Pd site, Pd is bonded to four equivalent Ta, four equivalent Ru, and four equivalent Pd atoms to form distorted PdTa4Pd4Ru4 cuboctahedra that share corners with four equivalent PdTa4Pd4Ru4 cuboctahedra, corners with eight equivalent RuTa4Pd4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, edges with eight equivalent PdTa4Pd2Ru6 cuboctahedra, faces with two equivalent RuTa4Pd4 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiMg30O31 by Materials Project

CsLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Cs–O bond distances ranging from 2.44–2.62 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Li–O bond distances ranging from 2.12–2.40 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent LiO6 octahedra, corners with five MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Mg–O bond distances ranging from 1.88–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 1.90–2.32 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.85–2.25 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, a cornercorner with one MgO5 square pyramid, an edgeedge with one CsO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with two MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mg–O bond distances ranging from 2.09–2.29 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, edges with three MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mg–O bond distances ranging from 1.97–2.26 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with seven MgO6 octahedra, edges with three MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.30 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mg–O bond distances ranging from 2.12–2.42 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 1.95–2.21 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one CsO6 octahedra, corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, edges with seven MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–97°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OLiMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with ten OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OCsMg5 octahedra and edges with nine OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the eleventh O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mg2+ atoms. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFeSnO4 by Materials Project

NaFeSnO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.69 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–O bond distances ranging from 2.06–2.09 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are two shorter (2.09 Å) and four longer (2.12 Å) Sn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Fe3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing ONa2FeSn2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Fe3+, and one Sn4+ atom to form distorted ONa2Fe2Sn trigonal bipyramids that share corners with two equivalent ONa2Fe2Sn square pyramids, corners with two equivalent ONa2FeSn2 trigonal bipyramids, an edgeedge with one ONa2Fe2Sn square pyramid, and edges with six ONa2FeSn2 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Fe3+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Fe3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Fe3+, and two equivalent Sn4+ atoms to form distorted ONa2FeSn2 trigonal bipyramids that share corners with four ONa2FeSn2 square pyramids, corners with seven ONa2FeSn2 trigonal bipyramids, edges with three ONa2FeSn2 square pyramids, and edges with two equivalent ONa2Fe2Sn trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Fe3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to two equivalent Na1+, one Fe3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing ONa2FeSn2 square pyramids. In the eighth O2- site, O2- is bonded to two equivalent Na1+, two equivalent Fe3+, and one Sn4+ atom to form distorted ONa2Fe2Sn square pyramids that share corners with four ONa2Fe2Sn trigonal bipyramids, edges with four ONa2FeSn2 square pyramids, and edges with three ONa2Fe2Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfMg6 by Materials Project

SrMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Hf atoms to form SrHf2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrHf2Mg10 cuboctahedra, edges with four equivalent HfSr2Mg10 cuboctahedra, edges with ten MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.38 Å. Both Sr–Hf bond lengths are 3.37 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.49 Å. Both Mg–Hf bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrHf2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrHf2Mg10 cuboctahedra, edges with twelve MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with six equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Hf atoms to form distorted MgSr2Hf2Mg8 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.41 Å. There are one shorter (3.17 Å) and one longer (3.48 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, faces with six equivalent SrHf2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.33 Å. Hf is bonded to two equivalent Sr and ten Mg atoms to form HfSr2Mg10 cuboctahedra that share corners with six equivalent HfSr2Mg10 cuboctahedra, corners with twelve MgHf2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with six MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn3(SnO8)2 by Materials Project

Li4Ti3Mn3(SnO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second Li1+ site, 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 1.85–2.07 Å. In the third Li1+ site, 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 1.83–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 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 two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–O bond distances ranging from 2.06–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn4+ atom to form distorted OLiTi2Sn trigonal pyramids that share corners with five OLiTiMn2 tetrahedra and edges with two equivalent OLiTiMnSn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn+2.67+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four equivalent OLiTiMnSn tetrahedra and corners with two equivalent OLiTi2Sn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+2.67+ atoms to form corner-sharing OLiTiMn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+2.67+, and one Sn4+ atom to form distorted OLiTiMnSn tetrahedra that share corners with four OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Sn trigonal pyramid, an edgeedge with one OLiTiMnSn tetrahedra, and an edgeedge with one OLiTi2Sn trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+2.67+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+2.67+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with five OLiTiMn2 tetrahedra, a cornercorner with one OLiTi2Sn trigonal pyramid, and an edgeedge with one OLiMn2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.67+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuNi by Materials Project

Mg6NiCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ni, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 2.78–3.11 Å. Both Mg–Ni bond lengths are 2.86 Å. There are one shorter (2.82 Å) and one longer (3.09 Å) Mg–Cu bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10Ni2 cuboctahedra, corners with six equivalent MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg10Ni2 cuboctahedra, edges with twelve MgMg8Cu2Ni2 cuboctahedra, faces with two equivalent CuMg10Ni2 cuboctahedra, faces with six equivalent NiMg10Cu2 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are four shorter (2.94 Å) and two longer (2.96 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.95 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ni, and two equivalent Cu atoms to form distorted MgMg8Cu2Ni2 cuboctahedra that share corners with four equivalent NiMg10Cu2 cuboctahedra, corners with fourteen MgMg8Cu2Ni2 cuboctahedra, edges with two equivalent NiMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Ni2 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent NiMg10Cu2 cuboctahedra, faces with two equivalent CuMg10Ni2 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.82–3.07 Å. There are one shorter (2.89 Å) and one longer (3.03 Å) Mg–Ni bond lengths. Both Mg–Cu bond lengths are 2.89 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NiMg10Cu2 cuboctahedra, corners with fourteen MgMg8Cu2Ni2 cuboctahedra, edges with two equivalent NiMg10Cu2 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent NiMg10Cu2 cuboctahedra, faces with six equivalent CuMg10Ni2 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. Both Mg–Ni bond lengths are 2.95 Å. Ni is bonded to ten Mg and two equivalent Cu atoms to form distorted NiMg10Cu2 cuboctahedra that share corners with six equivalent NiMg10Cu2 cuboctahedra, corners with twelve MgMg8Cu2Ni2 cuboctahedra, edges with four equivalent CuMg10Ni2 cuboctahedra, edges with six MgMg8Cu2Ni2 cuboctahedra, faces with two equivalent NiMg10Cu2 cuboctahedra, faces with two equivalent CuMg10Ni2 cuboctahedra, and faces with twelve MgMg10Cu2 cuboctahedra. Both Ni–Cu bond lengths are 2.96 Å. Cu is bonded to ten Mg and two equivalent Ni atoms to form distorted CuMg10Ni2 cuboctahedra that share corners with four equivalent MgMg10Cu2 cuboctahedra, corners with six equivalent CuMg10Ni2 cuboctahedra, edges with four equivalent NiMg10Cu2 cuboctahedra, edges with ten MgMg10Cu2 cuboctahedra, faces with two equivalent NiMg10Cu2 cuboctahedra, faces with two equivalent CuMg10Ni2 cuboctahedra, and faces with twelve MgMg10Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Cu by Materials Project

Mg6YCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Y, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.35 Å. There are one shorter (3.13 Å) and one longer (3.34 Å) Mg–Y bond lengths. Both Mg–Cu bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Cu2 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg10Cu2 cuboctahedra, edges with twelve MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with six equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Cu atoms to form distorted MgY2Mg8Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.15 Å) and one longer (3.32 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, faces with six equivalent YMg10Cu2 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Both Mg–Cu bond lengths are 3.19 Å. Y is bonded to ten Mg and two equivalent Cu atoms to form distorted YMg10Cu2 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YMg10Cu2 cuboctahedra, edges with four equivalent CuY2Mg10 cuboctahedra, edges with ten MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Y–Cu bond lengths are 3.02 Å. Cu is bonded to ten Mg and two equivalent Y atoms to form CuY2Mg10 cuboctahedra that share corners with six equivalent CuY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Cu2 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with six MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAl3Ge by Materials Project

Al3GeTi crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti, six Al, and two equivalent Ge atoms to form distorted TiTi4Al6Ge2 cuboctahedra that share corners with four equivalent TiTi4Al6Ge2 cuboctahedra, corners with four equivalent AlAl10Ge2 cuboctahedra, corners with two equivalent AlAl4Ge5 square pyramids, edges with twelve AlTi4Al8 cuboctahedra, faces with five AlTi4Al8 cuboctahedra, and faces with eight equivalent TiTi4Al6Ge2 cuboctahedra. All Ti–Ti bond lengths are 2.83 Å. There are two shorter (2.83 Å) and four longer (2.85 Å) Ti–Al bond lengths. Both Ti–Ge bond lengths are 2.73 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Al and five Ge atoms to form distorted AlAl4Ge5 square pyramids that share corners with four equivalent TiTi4Al6Ge2 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, corners with four equivalent AlAl4Ge5 square pyramids, edges with twelve AlTi4Al8 cuboctahedra, faces with five AlTi4Al8 cuboctahedra, and faces with four equivalent AlAl4Ge5 square pyramids. All Al–Al bond lengths are 2.91 Å. There are one shorter (2.54 Å) and four longer (2.84 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ti and five Ge atoms. There are one shorter (2.57 Å) and four longer (2.84 Å) Al–Ge bond lengths. In the third Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with four equivalent AlAl4Ge5 square pyramids, edges with eight equivalent TiTi4Al6Ge2 cuboctahedra, edges with eight equivalent AlAl10Ge2 cuboctahedra, faces with four equivalent TiTi4Al6Ge2 cuboctahedra, faces with twelve AlTi4Al8 cuboctahedra, and a faceface with one AlAl4Ge5 square pyramid. There are four shorter (2.83 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al6Ge2 cuboctahedra, edges with eight equivalent AlAl10Ge2 cuboctahedra, edges with four equivalent AlAl4Ge5 square pyramids, faces with four equivalent TiTi4Al6Ge2 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the fifth Al site, Al is bonded to ten Al and two equivalent Ge atoms to form distorted AlAl10Ge2 cuboctahedra that share corners with four equivalent TiTi4Al6Ge2 cuboctahedra, corners with four equivalent AlAl10Ge2 cuboctahedra, edges with four equivalent TiTi4Al6Ge2 cuboctahedra, edges with eight AlTi4Al8 cuboctahedra, edges with four equivalent AlAl4Ge5 square pyramids, a faceface with one TiTi4Al6Ge2 cuboctahedra, faces with twelve AlTi4Al8 cuboctahedra, and faces with two equivalent AlAl4Ge5 square pyramids. All Al–Al bond lengths are 2.83 Å. Both Al–Ge bond lengths are 2.78 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ti and five Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Sm2S11)2 by Materials Project

Yb11(Sm2S11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–69°. There are a spread of Yb–S bond distances ranging from 2.72–2.97 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.36 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form distorted YbS6 square pyramids that share a cornercorner with one SYb3Sm2S octahedra, corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, corners with two equivalent YbS5 square pyramids, and edges with two equivalent YbS6 square pyramids. The corner-sharing octahedra tilt angles range from 28–70°. There are a spread of Yb–S bond distances ranging from 2.63–3.46 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.10 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share a cornercorner with one YbS6 octahedra, corners with two equivalent SYb3Sm2S octahedra, corners with two equivalent YbS6 square pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.65–3.05 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent YbS5 square pyramids and edges with two equivalent YbS6 octahedra. There are two shorter (2.67 Å) and four longer (2.97 Å) Yb–S bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–2.99 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded to four Yb+2.91+ atoms to form a mixture of distorted edge and corner-sharing SYb4 tetrahedra. In the third S2- site, S2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SYb3Sm tetrahedra that share a cornercorner with one SYb3Sm2S octahedra, corners with six SYb3Sm tetrahedra, a cornercorner with one SYb2Sm3 trigonal bipyramid, and edges with two equivalent SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.91+, two equivalent Sm3+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one S2- atom to form distorted SYb3Sm2S octahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with three YbS6 square pyramids, corners with five SYb3Sm tetrahedra, corners with two equivalent SYb2Sm3 trigonal bipyramids, edges with three equivalent SYb3Sm2S octahedra, edges with two equivalent SYb4 tetrahedra, and edges with three SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh S2- site, S2- is bonded to two equivalent Yb+2.91+ and three Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with two equivalent SYb3Sm2S octahedra, corners with five SYb3Sm tetrahedra, an edgeedge with one SYb3Sm2S octahedra, edges with three SYb3Sm tetrahedra, and edges with four SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the eighth S2- site, S2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SYb3Sm tetrahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with seven SYb4 tetrahedra, a cornercorner with one SYb2Sm3 trigonal bipyramid, and edges with two equivalent SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. In the ninth S2- site, S2- is bonded to four Yb+2.91+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with seven SYb3Sm tetrahedra, corners with two equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYb3Sm2S octahedra, and an edgeedge with one SYb2Sm3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 87°. In the tenth S2- site, S2- is bonded to four Yb+2.91+ atoms to form SYb4 tetrahedra that share corners with eight SYb4 tetrahedra, corners with four equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SYb2Sm3 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to two equivalent Yb+2.91+ and three Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with three SYb3Sm tetrahedra, edges with two equivalent SYb3Sm2S octahedra, edges with three SYb3Sm tetrahedra, and edges with four SYb2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2S3 by Materials Project

Er2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with five ErS6 octahedra, edges with four ErS6 octahedra, edges with four equivalent ErS7 pentagonal bipyramids, and a faceface with one ErS6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Er–S bond distances ranging from 2.67–2.91 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with six ErS7 pentagonal bipyramids, and a faceface with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Er–S bond distances ranging from 2.70–2.94 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with six ErS7 pentagonal bipyramids, and a faceface with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Er–S bond distances ranging from 2.71–2.93 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four ErS6 octahedra, corners with five ErS7 pentagonal bipyramids, edges with four equivalent ErS6 octahedra, and a faceface with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Er–S bond distances ranging from 2.67–2.82 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four ErS6 octahedra, corners with three ErS7 pentagonal bipyramids, edges with three ErS6 octahedra, and edges with four ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Er–S bond distances ranging from 2.62–2.81 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four ErS6 octahedra, corners with two ErS7 pentagonal bipyramids, edges with three ErS6 octahedra, and edges with four ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Er–S bond distances ranging from 2.67–2.84 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with seven SEr4 trigonal pyramids, edges with four equivalent SEr5 trigonal bipyramids, and edges with six SEr4 trigonal pyramids. In the second S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with five SEr4 trigonal pyramids, edges with two equivalent SEr5 square pyramids, an edgeedge with one SEr4 tetrahedra, edges with two equivalent SEr5 trigonal bipyramids, and edges with three equivalent SEr4 trigonal pyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share a cornercorner with one SEr4 tetrahedra, corners with seven SEr4 trigonal pyramids, edges with two equivalent SEr5 square pyramids, edges with two equivalent SEr4 tetrahedra, edges with two equivalent SEr5 trigonal bipyramids, and an edgeedge with one SEr4 trigonal pyramid. In the fourth S2- site, S2- is bonded to four Er3+ atoms to form SEr4 trigonal pyramids that share a cornercorner with one SEr5 square pyramid, corners with three equivalent SEr4 tetrahedra, corners with two equivalent SEr5 trigonal bipyramids, corners with two equivalent SEr4 trigonal pyramids, edges with three equivalent SEr5 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Er3+ atoms. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with two equivalent SEr5 square pyramids, a cornercorner with one SEr4 tetrahedra, corners with two equivalent SEr5 trigonal bipyramids, corners with eight SEr4 trigonal pyramids, and edges with three equivalent SEr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with two equivalent SEr5 square pyramids, corners with five SEr5 trigonal bipyramids, corners with six SEr4 trigonal pyramids, an edgeedge with one SEr5 trigonal bipyramid, and edges with four SEr4 trigonal pyramids. In the eighth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share a cornercorner with one SEr5 square pyramid, corners with two equivalent SEr4 tetrahedra, corners with four equivalent SEr5 trigonal bipyramids, corners with four SEr4 trigonal pyramids, edges with two equivalent SEr5 square pyramids, edges with two equivalent SEr4 tetrahedra, and an edgeedge with one SEr5 trigonal bipyramid. In the ninth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with two equivalent SEr5 square pyramids, corners with three SEr5 trigonal bipyramids, corners with six SEr4 trigonal pyramids, an edgeedge with one SEr5 square pyramid, edges with two equivalent SEr5 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Bi6Se13 by Materials Project

Sr4Bi6Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Se2- atoms to form SrSe6 octahedra that share corners with four BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of Sr–Se bond distances ranging from 3.04–3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.40 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.47 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.81–3.17 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.76–3.32 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one SrSe6 octahedra, corners with four BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with eight BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Bi–Se bond distances ranging from 2.77–3.24 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.83–3.10 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.75–3.57 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SrSe6 octahedra and edges with six BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Bi–Se bond distances ranging from 2.90–3.03 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with four SeSr4Bi square pyramids, corners with two equivalent SeSr2Bi3 trigonal bipyramids, corners with two equivalent SeSrBi3 trigonal pyramids, edges with four SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with four SeSr4Bi square pyramids, corners with three equivalent SeSr2Bi3 trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with six SeSr4Bi square pyramids, edges with two equivalent SeSrBi5 octahedra, edges with five SeSr4Bi square pyramids, and edges with four SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form distorted SeSrBi5 octahedra that share corners with three SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with four equivalent SeSrBi5 octahedra, edges with four SeSr2Bi3 square pyramids, and edges with three equivalent SeSr2Bi3 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with three SeSrBi5 octahedra, corners with six SeSr2Bi3 square pyramids, corners with two equivalent SeSrBi3 trigonal pyramids, edges with two equivalent SeSrBi5 octahedra, edges with five SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–47°. In the eighth Se2- site, Se2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with three SeSr2Bi3 square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with three equivalent SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 7–41°. In the ninth Se2- site, Se2- is bonded to two equivalent Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 square pyramids that share corners with four SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, corners with four equivalent SeSrBi3 trigonal pyramids, edges with two equivalent SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and an edgeedge with one SeSrBi3 trigonal pyramid. In the tenth Se2- site, Se2- is bonded to one Sr2+ and three equivalent Bi3+ atoms to form distorted SeSrBi3 trigonal pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with eight SeSr4Bi square pyramids, corners with two equivalent SeSrBi3 trigonal pyramids, an edgeedge with one SeSr2Bi3 square pyramid, and edges with two equivalent SeSrBi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the eleventh Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, a cornercorner with one SeSr2Bi3 trigonal bipyramid, edges with five SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, corners with two equivalent SeSr2Bi3 trigonal bipyramids, a cornercorner with one SeSrBi3 trigonal pyramid, edges with seven SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and an edgeedge with one SeSr2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the thirteenth Se2- site, Se2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with five SeSr2Bi3 square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with three SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 7–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(CdSb2)6 by Materials Project

Sr11Cd6Sb12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.83- atoms. There are a spread of Sr–Sb bond distances ranging from 3.43–3.61 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with two equivalent SrSb6 octahedra, edges with four CdSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one CdSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Sr–Sb bond distances ranging from 3.30–3.47 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with three equivalent CdSb4 trigonal pyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, edges with three equivalent SrSb5 trigonal bipyramids, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.56 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with four equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with four equivalent SrSb6 octahedra, an edgeedge with one SrSb5 trigonal bipyramid, edges with three equivalent CdSb4 trigonal pyramids, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Sr–Sb bond distances ranging from 3.43–3.63 Å. In the fifth Sr2+ site, Sr2+ is bonded to five Sb+2.83- atoms to form distorted SrSb5 trigonal bipyramids that share corners with eight SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, a cornercorner with one CdSb4 trigonal pyramid, edges with four SrSb6 octahedra, an edgeedge with one CdSb4 tetrahedra, edges with four equivalent SrSb5 trigonal bipyramids, and edges with two equivalent CdSb4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.65 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are two shorter (3.43 Å) and four longer (3.46 Å) Sr–Sb bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with four CdSb4 tetrahedra, and edges with four SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Cd–Sb bond distances ranging from 2.83–3.32 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with two equivalent SrSb6 octahedra, corners with four CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with four SrSb6 octahedra, and an edgeedge with one SrSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cd–Sb bond distances ranging from 2.87–3.06 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 trigonal pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, a cornercorner with one SrSb5 trigonal bipyramid, corners with two equivalent CdSb4 trigonal pyramids, edges with three equivalent SrSb6 octahedra, edges with two equivalent SrSb5 trigonal bipyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Cd–Sb bond distances ranging from 2.91–3.14 Å. There are six inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Sr2+ and two Cd2+ atoms. In the second Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to six Sr2+, two Cd2+, and one Sb+2.83- atom. The Sb–Sb bond length is 2.87 Å. In the third Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to seven Sr2+ and one Cd2+ atom. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Cd2+ atoms. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to four Sr2+ and three Cd2+ atoms. In the sixth Sb+2.83- site, Sb+2.83- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2S3 by Materials Project

Y2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with two YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with six YS7 pentagonal bipyramids, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Y–S bond distances ranging from 2.74–2.99 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with five YS6 octahedra, edges with four YS6 octahedra, edges with four equivalent YS7 pentagonal bipyramids, and a faceface with one YS6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Y–S bond distances ranging from 2.70–2.94 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with three YS7 pentagonal bipyramids, edges with three YS6 octahedra, and edges with four YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Y–S bond distances ranging from 2.65–2.84 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with two YS7 pentagonal bipyramids, edges with three YS6 octahedra, and edges with four YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Y–S bond distances ranging from 2.70–2.87 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with five YS7 pentagonal bipyramids, edges with four equivalent YS6 octahedra, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Y–S bond distances ranging from 2.70–2.85 Å. In the sixth Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with six YS7 pentagonal bipyramids, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Y–S bond distances ranging from 2.74–2.95 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 tetrahedra that share a cornercorner with one SY5 square pyramid, corners with two equivalent SY4 tetrahedra, corners with four equivalent SY5 trigonal bipyramids, corners with four SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, edges with two equivalent SY4 tetrahedra, and an edgeedge with one SY5 trigonal bipyramid. In the second S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, a cornercorner with one SY4 tetrahedra, corners with two equivalent SY5 trigonal bipyramids, corners with eight SY4 trigonal pyramids, and edges with three equivalent SY5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with seven SY4 trigonal pyramids, edges with four equivalent SY5 trigonal bipyramids, and edges with six SY4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Y3+ atoms. In the fifth S2- site, S2- is bonded to five Y3+ atoms to form SY5 square pyramids that share a cornercorner with one SY4 tetrahedra, corners with seven SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, edges with two equivalent SY4 tetrahedra, edges with two equivalent SY5 trigonal bipyramids, and an edgeedge with one SY4 trigonal pyramid. In the sixth S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with five SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, an edgeedge with one SY4 tetrahedra, edges with two equivalent SY5 trigonal bipyramids, and edges with three equivalent SY4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, corners with five SY5 trigonal bipyramids, corners with six SY4 trigonal pyramids, an edgeedge with one SY5 trigonal bipyramid, and edges with four SY4 trigonal pyramids. In the eighth S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, corners with three SY5 trigonal bipyramids, corners with six SY4 trigonal pyramids, an edgeedge with one SY5 square pyramid, edges with two equivalent SY5 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the ninth S2- site, S2- is bonded to four Y3+ atoms to form SY4 trigonal pyramids that share a cornercorner with one SY5 square pyramid, corners with three equivalent SY4 tetrahedra, corners with two equivalent SY5 trigonal bipyramids, corners with two equivalent SY4 trigonal pyramids, edges with three equivalent SY5 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ga16Co3 by Materials Project

Sm4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form SmGa12 cuboctahedra that share corners with eight equivalent SmGa12 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with two equivalent GaSm4Ga8 cuboctahedra, faces with five equivalent SmGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Sm–Ga bond distances ranging from 3.04–3.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.50 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaSm4Ga8 cuboctahedra and faces with eight equivalent SmGa12 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.46 Å) Co–Ga bond lengths. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.86 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent SmGa12 cuboctahedra, a faceface with one GaSm4Ga8 cuboctahedra, and faces with four equivalent SmGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the eighth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg3Sb2Br3 by Materials Project

Hg3TlSb2Br3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and three Br1- atoms to form distorted HgSb2Br3 trigonal bipyramids that share corners with two equivalent TlBr6 octahedra, corners with four equivalent HgSb2Br4 octahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with two equivalent HgSb2Br3 trigonal bipyramids, and edges with two equivalent TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 66–99°. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (2.92 Å) and two longer (3.46 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four Br1- atoms to form HgSb2Br4 octahedra that share corners with four equivalent HgSb2Br4 octahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with four equivalent HgSb2Br3 trigonal bipyramids, and edges with four equivalent TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. Both Hg–Sb bond lengths are 2.75 Å. All Hg–Br bond lengths are 3.45 Å. Tl1+ is bonded to six Br1- atoms to form distorted TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra, corners with two equivalent HgSb2Br3 trigonal bipyramids, edges with four equivalent HgSb2Br4 octahedra, and edges with two equivalent HgSb2Br3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–Br bond distances ranging from 3.19–3.66 Å. Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2Br4 octahedra, corners with six BrTl2Hg3 square pyramids, corners with three equivalent SbHg3Sb tetrahedra, a cornercorner with one HgSb2Br3 trigonal bipyramid, and corners with three equivalent BrTl2Hg3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. The Sb–Sb bond length is 2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 square pyramids that share corners with six BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, corners with three equivalent BrTl2Hg3 trigonal bipyramids, edges with two equivalent BrTl2Hg3 square pyramids, and an edgeedge with one BrTl2Hg3 trigonal bipyramid. In the second Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 trigonal bipyramids that share corners with three equivalent BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, corners with four equivalent BrTl2Hg3 trigonal bipyramids, and edges with five BrTl2Hg3 square pyramids. In the third Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 square pyramids that share corners with six BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, edges with two equivalent BrTl2Hg3 square pyramids, and edges with four equivalent BrTl2Hg3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi4Pb4S13 by Materials Project

In2Pb4Bi4S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four BiS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of In–S bond distances ranging from 2.48–2.54 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.58 Å) and four longer (2.76 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.55 Å) and four longer (2.77 Å) In–S bond lengths. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.95–3.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.01–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.26 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.39 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–S bond distances ranging from 2.73–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–S bond distances ranging from 2.77–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.69–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.69–3.10 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted SIn2Bi3 square pyramids that share corners with two equivalent SIn2Bi3 square pyramids, a cornercorner with one SIn2Bi2 tetrahedra, and edges with five SIn2Bi3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share corners with two equivalent SIn2Bi2 tetrahedra, corners with two equivalent SBiPb4 trigonal bipyramids, edges with four SIn2Bi3 square pyramids, and an edgeedge with one SBiPb4 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent In3+ and two Bi3+ atoms to form SIn2Bi2 tetrahedra that share corners with four SIn2Bi3 square pyramids and corners with two equivalent SIn2Bi2 tetrahedra. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the eleventh S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 trigonal bipyramids that share corners with four SBi3Pb2 square pyramids, an edgeedge with one SBi3Pb2 square pyramid, and edges with two equivalent SBiPb4 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form SIn2Bi3 square pyramids that share corners with two equivalent SIn2Bi3 square pyramids, a cornercorner with one SIn2Bi2 tetrahedra, corners with two equivalent SBiPb4 trigonal bipyramids, and edges with three equivalent SIn2Bi3 square pyramids.

36 MATERIALS SCIENCE↗