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DOE OSTI2020

Materials Data on Li4Ti4Fe4CoO18 by Materials Project

Li4Ti4Fe4CoO18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–77°. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.67 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 FeO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.90 Å) and four longer (1.95 Å) Co–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi2FeCo2 square pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Co4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with four equivalent OLiTi2Fe tetrahedra and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with two equivalent OLiTi2Fe tetrahedra and corners with four equivalent OLi2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30BO31 by Materials Project

CsMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form distorted CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cs–O bond distances ranging from 2.48–2.89 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.93–2.29 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two 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 1.98–2.32 Å. In the third Mg site, Mg is bonded to six O 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 1.89–2.29 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. In the fifth Mg site, Mg is bonded to six O 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 2.10–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four 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 octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, a cornercorner with one MgO5 square pyramid, an edgeedge with one CsO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Mg–O bond distances ranging from 2.03–2.50 Å. In the eighth Mg site, Mg is bonded to six O 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 1–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 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 Mg–O bond distances ranging from 2.08–2.23 Å. In the eleventh Mg site, Mg is bonded to five O 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, a cornercorner with one MgO5 trigonal bipyramid, edges with seven MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–94°. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. In the thirteenth Mg site, Mg is bonded to six O 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 0–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.31 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the fifteenth Mg site, Mg is bonded to six O 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 0–15°. There are a spread of Mg–O bond distances ranging from 2.08–2.31 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.09–2.33 Å. B is bonded in a distorted bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.40 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg 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 0–6°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–10°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OCsMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cs, three Mg, and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OCsMg5 octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrThUS5 by Materials Project

UThPrS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.91 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.86–3.01 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Pr3+ atoms to form distorted SPr2U2 trigonal pyramids that share corners with six SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with two equivalent SPr2Th2U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SPr2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SPr2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with two equivalent SPr2Th2U trigonal bipyramids, corners with two equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, edges with two equivalent SPr2Th2U trigonal bipyramids, and an edgeedge with one SPr2U2 trigonal pyramid. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form distorted SPr2Th2U square pyramids that share corners with eight SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, a cornercorner with one SPr2Th2U trigonal bipyramid, corners with two equivalent SPr2U2 trigonal pyramids, an edgeedge with one SPr2Th2U square pyramid, edges with two equivalent STh2U2 tetrahedra, edges with four equivalent SPr2Th2U trigonal bipyramids, edges with two equivalent SPr2U2 trigonal pyramids, and a faceface with one SPr2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form distorted SPr2Th2U trigonal bipyramids that share corners with six SPr2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with four equivalent SPr2Th2U trigonal bipyramids, corners with two equivalent SPr2U2 trigonal pyramids, edges with six SPr2Th2U square pyramids, edges with two equivalent STh2U2 tetrahedra, and edges with two equivalent SPr2U2 trigonal pyramids. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Pr3+ atoms to form SPr2Th2U square pyramids that share corners with four equivalent SPr2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with five equivalent SPr2Th2U trigonal bipyramids, corners with four equivalent SPr2U2 trigonal pyramids, edges with three SPr2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, edges with two equivalent SPr2Th2U trigonal bipyramids, an edgeedge with one SPr2U2 trigonal pyramid, and a faceface with one SPr2Th2U square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg6Ni by Materials Project

Mg6HfNi 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 to eight Mg, two equivalent Hf, and two equivalent Ni atoms to form distorted MgHf2Mg8Ni2 cuboctahedra that share corners with four equivalent HfMg10Ni2 cuboctahedra, corners with four equivalent NiHf2Mg10 cuboctahedra, corners with ten equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent HfMg10Ni2 cuboctahedra, edges with two equivalent NiHf2Mg10 cuboctahedra, edges with six MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with six MgHf2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.07 Å. There are one shorter (3.08 Å) and one longer (3.15 Å) Mg–Hf bond lengths. There are one shorter (3.05 Å) and one longer (3.17 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, two equivalent Hf, and two equivalent Ni atoms. There are one shorter (3.07 Å) and one longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.03 Å. Both Mg–Ni bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Mg–Mg bond lengths are 2.97 Å. Both Mg–Ni bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with six equivalent MgHf2Mg10 cuboctahedra, edges with four equivalent HfMg10Ni2 cuboctahedra, edges with eight equivalent MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with six MgHf2Mg8Ni2 cuboctahedra, and faces with six equivalent NiHf2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.00 Å. Hf is bonded to ten Mg and two equivalent Ni atoms to form distorted HfMg10Ni2 cuboctahedra that share corners with four equivalent NiHf2Mg10 cuboctahedra, corners with six equivalent HfMg10Ni2 cuboctahedra, corners with eight equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent NiHf2Mg10 cuboctahedra, edges with eight MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with six MgHf2Mg8Ni2 cuboctahedra. Both Hf–Ni bond lengths are 2.97 Å. Ni is bonded to ten Mg and two equivalent Hf atoms to form NiHf2Mg10 cuboctahedra that share corners with four equivalent HfMg10Ni2 cuboctahedra, corners with six equivalent NiHf2Mg10 cuboctahedra, corners with eight equivalent MgHf2Mg8Ni2 cuboctahedra, edges with two equivalent HfMg10Ni2 cuboctahedra, edges with four equivalent MgHf2Mg8Ni2 cuboctahedra, faces with two equivalent HfMg10Ni2 cuboctahedra, faces with two equivalent NiHf2Mg10 cuboctahedra, and faces with ten MgHf2Mg8Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY2CuTe4 by Materials Project

CsY2CuTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.38 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.07–4.23 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, corners with four equivalent CuTe4 tetrahedra, and edges with six YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (3.04 Å) and four longer (3.08 Å) Y–Te bond lengths. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with four equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Y–Te bond lengths are 3.13 Å. In the third Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with four YTe6 octahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Y–Te bond distances ranging from 3.09–3.14 Å. In the fourth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share a cornercorner with one YTe6 octahedra, corners with three CuTe4 tetrahedra, and edges with six YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Y–Te bond distances ranging from 3.03–3.14 Å. In the fifth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Y–Te bond distances ranging from 3.06–3.16 Å. In the sixth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with four YTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Y–Te bond distances ranging from 2.98–3.18 Å. In the seventh Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Y–Te bond distances ranging from 2.99–3.26 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–Te bond distances ranging from 2.56–2.81 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–Te bond distances ranging from 2.57–2.78 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Cu–Te bond distances ranging from 2.57–2.79 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Y3+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Y3+, and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the tenth Te2- site, Te2- is bonded to one Cs1+ and four Y3+ atoms to form distorted TeCsY4 trigonal bipyramids that share corners with three equivalent TeCsY4 trigonal bipyramids and edges with two equivalent TeCs3Y3 octahedra. In the eleventh Te2- site, Te2- is bonded to three equivalent Cs1+ and three Y3+ atoms to form distorted TeCs3Y3 octahedra that share edges with four equivalent TeCs3Y3 octahedra and edges with two equivalent TeCsY4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded to one Cs1+ and four Y3+ atoms to form a mixture of corner and edge-sharing TeCsY4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ 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 5–8°. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the second Mn+4.50+ site, Mn+4.50+ 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 5–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the second Co+2.80+ site, Co+2.80+ 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 four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.92–2.12 Å. In the third Co+2.80+ site, Co+2.80+ 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 four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.89–2.13 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.74–2.25 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.74–2.25 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the seventh O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnAu5 by Materials Project

Au5Sn crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.02 Å. All Au–Sn bond lengths are 3.00 Å. In the second Au+0.40- site, Au+0.40- is bonded to ten Au+0.40- and two equivalent Sn2+ atoms to form distorted AuSn2Au10 cuboctahedra that share corners with eighteen AuSn2Au10 cuboctahedra, edges with four equivalent SnAu12 cuboctahedra, edges with fourteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–3.03 Å. Both Au–Sn bond lengths are 3.00 Å. In the third Au+0.40- site, Au+0.40- is bonded to ten Au+0.40- and two equivalent Sn2+ atoms to form distorted AuSn2Au10 cuboctahedra that share corners with eighteen AuSn2Au10 cuboctahedra, edges with four equivalent SnAu12 cuboctahedra, edges with fourteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. There are one shorter (2.96 Å) and two longer (3.02 Å) Au–Au bond lengths. Both Au–Sn bond lengths are 3.00 Å. In the fourth Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn2Au10 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. There are three shorter (3.01 Å) and two longer (3.02 Å) Au–Au bond lengths. All Au–Sn bond lengths are 3.00 Å. In the fifth Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. Both Au–Au bond lengths are 2.96 Å. All Au–Sn bond lengths are 3.00 Å. In the sixth Au+0.40- site, Au+0.40- is bonded to ten Au+0.40- and two equivalent Sn2+ atoms to form distorted AuSn2Au10 cuboctahedra that share corners with eighteen AuSn2Au10 cuboctahedra, edges with four equivalent SnAu12 cuboctahedra, edges with fourteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–3.03 Å. Both Au–Sn bond lengths are 3.00 Å. In the seventh Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn2Au10 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.02 Å. All Au–Sn bond lengths are 3.00 Å. In the eighth Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn2Au10 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn2Au10 cuboctahedra. There are two shorter (2.96 Å) and one longer (3.02 Å) Au–Au bond lengths. All Au–Sn bond lengths are 3.00 Å. In the ninth Au+0.40- site, Au+0.40- is bonded to ten Au+0.40- and two equivalent Sn2+ atoms to form distorted AuSn2Au10 cuboctahedra that share corners with eighteen AuSn2Au10 cuboctahedra, edges with four equivalent SnAu12 cuboctahedra, edges with fourteen AuSn3Au9 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–3.03 Å. Both Au–Sn bond lengths are 3.00 Å. In the tenth Au+0.40- site, Au+0.40- is bonded to nine Au+0.40- and three equivalent Sn2+ atoms to form distorted AuSn3Au9 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with eighteen AuSn2Au10 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn3Au9 cuboctahedra. The Au–Au bond length is 2.96 Å. All Au–Sn bond lengths are 3.00 Å. Sn2+ is bonded to twelve Au+0.40- atoms to form SnAu12 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn3Au9 cuboctahedra, edges with six equivalent SnAu12 cuboctahedra, edges with twelve AuSn2Au10 cuboctahedra, and faces with twenty AuSn3Au9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Tl2O6 by Materials Project

Sr3Tl2O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent TlO6 octahedra, corners with six SrO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with three SrO6 octahedra, edges with four equivalent TlO6 octahedra, and faces with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–71°. There are a spread of Sr–O bond distances ranging from 2.59–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with three equivalent SrO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent TlO6 octahedra, corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–74°. There are a spread of Sr–O bond distances ranging from 2.51–2.60 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with three TlO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with three TlO6 octahedra, and edges with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Tl–O bond distances ranging from 2.27–2.77 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with four SrO6 octahedra, edges with four TlO6 octahedra, and edges with four equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra, corners with four equivalent OSr4Tl trigonal bipyramids, edges with four OSr2Tl4 octahedra, and edges with four equivalent OSr4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Tl3+ atoms to form OSr4Tl2 octahedra that share corners with two equivalent OSr4Tl trigonal bipyramids, edges with six OSr2Tl4 octahedra, and edges with four equivalent OSr2Tl2 tetrahedra. In the fourth O2- site, O2- is bonded to four Sr2+ and one Tl3+ atom to form distorted OSr4Tl trigonal bipyramids that share corners with two equivalent OSr2Tl2 tetrahedra, corners with four equivalent OSr4Tl trigonal bipyramids, edges with four OSr2Tl4 octahedra, and edges with four OSr4Tl trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Sr2+ and one Tl3+ atom to form distorted OSr4Tl trigonal bipyramids that share corners with three OSr2Tl4 octahedra, corners with four equivalent OSr2Tl2 tetrahedra, corners with four equivalent OSr4Tl trigonal bipyramids, edges with two equivalent OSr2Tl4 octahedra, and edges with four OSr4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°. In the sixth O2- site, O2- is bonded to two Sr2+ and two equivalent Tl3+ atoms to form OSr2Tl2 tetrahedra that share corners with four equivalent OSr2Tl4 octahedra, corners with two equivalent OSr2Tl2 tetrahedra, corners with six OSr4Tl trigonal bipyramids, and edges with three OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the seventh O2- site, O2- is bonded to two Sr2+ and four Tl3+ atoms to form OSr2Tl4 octahedra that share corners with two equivalent OSr2Tl4 octahedra, corners with four equivalent OSr2Tl2 tetrahedra, edges with five OSr2Tl4 octahedra, an edgeedge with one OSr2Tl2 tetrahedra, and edges with four OSr4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa9In2O8 by Materials Project

KNa9In2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.74 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO4 tetrahedra, corners with three equivalent InO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one InO4 tetrahedra, edges with two equivalent NaO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with four InO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.47 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two equivalent NaO4 tetrahedra, corners with two InO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one InO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, corners with three NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, edges with two equivalent InO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.44–2.56 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO5 square pyramid, and edges with four equivalent NaO5 trigonal bipyramids. There are two shorter (2.09 Å) and two longer (2.11 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of In–O bond distances ranging from 2.09–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one In3+ atom to form distorted ONa6In pentagonal bipyramids that share corners with four ONa6In pentagonal bipyramids, corners with two equivalent OKNa3In trigonal bipyramids, edges with two equivalent ONa6In pentagonal bipyramids, and a faceface with one OKNa5In pentagonal bipyramid. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded to one K1+, five Na1+, and one In3+ atom to form distorted OKNa5In pentagonal bipyramids that share corners with two equivalent ONa6In pentagonal bipyramids, a cornercorner with one OKNa3In trigonal bipyramid, edges with three equivalent OKNa5In pentagonal bipyramids, an edgeedge with one OKNa3In trigonal bipyramid, and a faceface with one ONa6In pentagonal bipyramid. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the sixth O2- site, O2- is bonded to one K1+, three Na1+, and one In3+ atom to form OKNa3In trigonal bipyramids that share corners with six ONa6In pentagonal bipyramids and edges with two equivalent OKNa5In pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SiO4 by Materials Project

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent LiO5 square pyramids, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two LiO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.18–2.55 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.15–2.60 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with nine LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with nine LiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.65 Å) and one longer (1.70 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with eight LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with four equivalent OLi5Si octahedra, corners with two equivalent OLi5Si pentagonal pyramids, corners with four OLi4Si trigonal bipyramids, and an edgeedge with one OLi5Si pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share corners with three OLi5Si octahedra and corners with nine OLi4Si trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–68°. In the fourth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Si octahedra, a cornercorner with one OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, corners with two equivalent OLi3Si trigonal pyramids, and edges with two equivalent OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. In the fifth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form OLi4Si trigonal bipyramids that share a cornercorner with one OLi5Si octahedra, corners with two equivalent OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, a cornercorner with one OLi3Si trigonal pyramid, and edges with two OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with two equivalent OLi5Si octahedra and corners with nine OLi4Si trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the eighth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share a cornercorner with one OLi5Si octahedra, corners with three OLi3Si tetrahedra, corners with four OLi4Si trigonal bipyramids, an edgeedge with one OLi5Si pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the ninth O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted OLi5Si octahedra that share corners with thre

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeErS3 by Materials Project

ErCeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Er–S bond distances ranging from 2.62–2.77 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Er–S bond distances ranging from 2.73–2.81 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with two equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.07 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four equivalent SCe2Er2 tetrahedra, corners with four SCeEr3 trigonal pyramids, edges with three SCe2Er3 square pyramids, edges with four SCe3Er2 trigonal bipyramids, and an edgeedge with one SCeEr3 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and three Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with four equivalent SCe2Er3 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, an edgeedge with one SCe2Er2 tetrahedra, and edges with five SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Er3+ and one Ce3+ atom to form distorted SCeEr3 trigonal pyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with five SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four Ce3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with three equivalent SCe2Er2 tetrahedra, corners with four SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with four equivalent SCe2Er3 square pyramids, an edgeedge with one SCe3Er2 trigonal bipyramid, and edges with three equivalent SCe2Er2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Er3+ and two equivalent Ce3+ atoms to form SCe2Er2 tetrahedra that share corners with six SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with four SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, and an edgeedge with one SCe3Er2 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe4Er square pyramids, corners with four equivalent SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, edges with five SCe2Er3 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with three equivalent SCe2Er2 tetrahedra, corners with four SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCe3Er2 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Er3+ and two Ce3+ atoms to form distorted SCe2Er2 trigonal pyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with five SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, and edges with three equivalent SCe2Er3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Na7Ti3Nb7O30 by Materials Project

Na7Ba3Ti3Nb7O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.89 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.87 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.87 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.86 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten NaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.86 Å. In the sixth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.86 Å. In the seventh Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.86 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.90 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Ba2+ and two Ti4+ atoms to form distorted edge-sharing OBa4Ti2 octahedra. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Yb16Zn8Pt4O57 by Materials Project

Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Pr4Cu24O41 by Materials Project

Ca10Pr4Cu24O41 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent PrO7 pentagonal bipyramids and a faceface with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.04 Å. Pr+3.50+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids and a faceface with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.34–2.57 Å. There are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.00 Å. In the fourth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Cu–O bond length. In the sixth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the seventh Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.02 Å. In the eighth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.00 Å. In the ninth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the tenth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form OCa2Cu3 trigonal bipyramids that share corners with two OPr2Cu3 trigonal bipyramids, edges with three OCa2Cu3 trigonal bipyramids, and a faceface with one OCa4Cu2 octahedra. In the second O2- site, O2- is bonded to two equivalent Pr+3.50+ and three Cu2+ atoms to form distorted OPr2Cu3 trigonal bipyramids that share a cornercorner with one OCa4Cu2 octahedra, corners with two OCa2Cu3 trigonal bipyramids, corners with two equivalent OCaPrCu2 trigonal pyramids, edges with three OCa2Cu3 trigonal bipyramids, and a faceface with one OCa2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Pr+3.50+, and two Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form OCa2Cu3 trigonal bipyramids that share a cornercorner with one OCa2Pr2Cu2 octahedra, corners with two OCa2Cu3 trigonal bipyramids, corners with two equivalent OCaPrCu2 trigonal pyramids, edges with three OPr2Cu3 trigonal bipyramids, and faces with two OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fifth O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent OPr2Cu3 trigonal bipyramids, corners with two equivalent OCaPrCu2 trigonal pyramids, an edgeedge with one OCa4Cu2 octahedra, and faces with four OCa2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr+3.50+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form OCa2Cu3 trigonal bipyramids that share a cornercorner with one OCa4Cu2 octahedra, corners with two equivalent OPr2Cu3 trigonal bipyramids, edges with three OCa2Cu3 trigonal bipyramids, and faces with two equivalent OCa2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the ninth O2- site, O2- is bonded to one Ca2+, one Pr+3.50+, and two Cu2+ atoms to form distorted OCaPrCu2 trigonal pyramids that share corners with three OCa2Pr2Cu2 octahedra, corners with four OPr2Cu3 trigonal bipyramids, and an edgeedge with one OCaPrCu2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–88°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Pr+3.50+, and two equivalent Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted square co-planar geometry to two Ca2+ and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Pr+3.50+, and two equivalent Cu2+ atoms to form distorted OCa2Pr2Cu2 octahedra that share corners with two equivalent OCa2Cu3 trigonal bipyramids, corners with two equivalent OCaPrCu2 trigonal pyramids, an edgeedge with one OCa2Pr2Cu2 octahedra, and faces with four OPr2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent OCa2Cu3 trigonal bipyramids, corners with four equivalent OCaPrCu2 trigonal pyramids, edges with two equivalent OCa4Cu2 octahedra, and faces with four equivalent OCa2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTmS3 by Materials Project

CeTmS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent TmS6 octahedra and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Tm–S bond distances ranging from 2.71–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with two equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Tm–S bond distances ranging from 2.63–2.77 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.00 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.06 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and two Ce3+ atoms to form distorted SCe2Tm2 trigonal pyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with five SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, and edges with three equivalent SCe2Tm3 square pyramids. In the second S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 trigonal bipyramids that share corners with two equivalent SCe4Tm square pyramids, corners with four equivalent SCe3Tm2 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, edges with five SCe2Tm3 trigonal bipyramids, and edges with two equivalent SCeTm3 trigonal pyramids. In the third S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with three equivalent SCe2Tm2 tetrahedra, corners with four SCe2Tm3 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe2Tm3 trigonal bipyramids, and edges with two equivalent SCeTm3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four Ce3+ atoms. In the fifth S2- site, S2- is bonded to two Tm3+ and two equivalent Ce3+ atoms to form SCe2Tm2 tetrahedra that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with four SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, and an edgeedge with one SCe3Tm2 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two equivalent Tm3+ and three Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with four equivalent SCe2Tm2 tetrahedra, corners with four SCe2Tm2 trigonal pyramids, edges with three SCe4Tm square pyramids, edges with four SCe3Tm2 trigonal bipyramids, and an edgeedge with one SCeTm3 trigonal pyramid. In the seventh S2- site, S2- is bonded to three Tm3+ and one Ce3+ atom to form distorted SCeTm3 trigonal pyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with five SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, and edges with three SCe3Tm2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 square pyramids that share corners with three equivalent SCe2Tm2 tetrahedra, corners with four SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with four equivalent SCe2Tm3 square pyramids, an edgeedge with one SCe3Tm2 trigonal bipyramid, and edges with three equivalent SCe2Tm2 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Tm3+ and three Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with four equivalent SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, an edgeedge with one SCe2Tm2 tetrahedra, and edges with five SCe2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Na3Ti7Nb3O30 by Materials Project

Na3Ba7Ti7Nb3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.93 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.89 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.89 Å. There are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.88 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.88 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.87 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.90 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Ti4+ atoms to form distorted edge-sharing OBa4Ti2 octahedra. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ba2+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 1.91–2.44 Å. There are a spread of Li–F bond distances ranging from 2.00–2.29 Å. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.93–2.42 Å. Both Li–F bond lengths are 2.09 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 1.91–2.44 Å. There are a spread of Li–F bond distances ranging from 2.00–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three equivalent LiO3F3 octahedra, corners with three equivalent VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. Both Li–O bond lengths are 2.30 Å. There are a spread of Li–F bond distances ranging from 1.99–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO2F4 octahedra, corners with three equivalent VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.24–2.27 Å. All Li–F bond lengths are 2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with three equivalent LiO3F3 octahedra, corners with three equivalent VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–O bond distances ranging from 1.93–2.36 Å. Both Li–F bond lengths are 2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.92–2.39 Å. Both Li–F bond lengths are 2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with three equivalent LiO3F3 octahedra, corners with three equivalent VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.93–2.35 Å. Both Li–F bond lengths are 2.10 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO3F3 octahedra, edges with six LiO4F2 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. The V–F bond length is 2.17 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the third V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. The V–F bond length is 2.17 Å. In the fourth V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO2F4 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. The V–F bond length is 2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi6 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi6 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three equivalent OLi6 octahedra, corners with three equivalent FLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. In the third F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi6 octahedra, edges with two FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Co3(CuO8)2 by Materials Project

Li4Mn3Co3(CuO8)2 is Spinel-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 CuO6 octahedra, corners with four CoO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.93–1.99 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 1.78–1.89 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 1.77–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with four MnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–O bond distances ranging from 2.05–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 2.01–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Co+2.67+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Co+2.67+, and one Cu2+ atom to form distorted OLiCo2Cu tetrahedra that share corners with four OLiMnCo2 tetrahedra, a cornercorner with one OLiMn2Co trigonal pyramid, edges with two equivalent OLiMnCoCu tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, one Mn+5.33+, and two equivalent Co+2.67+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with six OLiMnCoCu tetrahedra and edges with three OLiCo2Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, and two equivalent Co+2.67+ atoms to form distorted OLiMnCo2 tetrahedra that share corners with six OLiCo2Cu tetrahedra and corners with three equivalent OLiMnCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Co+2.67+ atom to form distorted OLiMn2Co tetrahedra that share corners with six OLiMnCoCu tetrahedra and corners with three equivalent OLiMn2Co trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Co+2.67+, and one Cu2+ atom to form distorted OLiMnCoCu tetrahedra that share corners with four OLiCo2Cu tetrahedra, a cornercorner with one OLiMn2Co trigonal pyramid, edges with two OLiCo2Cu tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co+2.67+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+5.33+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Co+2.67+, and one Cu2+ atom to form distorted OLiMnCoCu tetrahedra that share corners with four OLiMnCoCu tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, edges with two OLiMnCoCu tetrahedra, and an edgeedge with one OLiMn2Co trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Co+2.67+ atom to form distorted OLiMn2Co trigonal pyramids that share corners with six OLiCo2Cu tetrahedra and edges with three OLiMnCoCu tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Co+2.67+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Cu2+ atom to form distorted OLiMn2Cu tetrahedra that share corners with four OLiMnCoCu tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, edges with two equivalent OLiMnCoCu tetrahedra, and an edgeedge with one OLiMn2Co trigonal pyramid.

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