Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “five”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6Ca3U2O12 by Materials Project

Na6Ca3U2O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, edges with four CaO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.31–2.73 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Na–O bond distances ranging from 2.43–2.84 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, edges with four CaO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, edges with three CaO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, edges with five NaO6 octahedra, and edges with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Na–O bond distances ranging from 2.51–2.55 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, edges with three CaO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are two shorter (2.53 Å) and four longer (2.58 Å) Na–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three UO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ca–O bond distances ranging from 2.28–2.40 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four NaO6 octahedra, edges with three UO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three UO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are two shorter (2.37 Å) and four longer (2.40 Å) Ca–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six NaO6 octahedra, edges with five CaO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of U–O bond distances ranging from 2.05–2.16 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six NaO6 octahedra, edges with four CaO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of U–O bond distances ranging from 2.05–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Ca2+, and one U6+ atom to form distorted ONa3CaU square pyramids that share corners with two equivalent ONa3Ca2U octahedra, corners with seven ONa3CaU square pyramids, edges with five ONa3Ca2U octahedra, and edges with three ONa3CaU square pyramids. The corner-sharing octahedra tilt angles range from 9–11°. In the second O2- site, O2- is bonded to three Na1+, one Ca2+, and one U6+ atom to form distorted ONa3CaU square pyramids that share corners with two equivalent ONa3Ca2U octahedra, corners with seven ONa3CaU square pyramids, edges with five ONa3Ca2U octahedra, and edges with three ONa3CaU square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the third O2- site, O2- is bonded to three Na1+, two Ca2+, and one U6+ atom to form distorted ONa3Ca2U octahedra that share corners with two equivalent ONa3Ca2U octahedra, corners with four ONa3CaU square pyramids, edges with ten ONa3Ca2U octahedra, and edges with two ONa3CaU square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the fourth O2- site, O2- is bonded to three Na1+, one Ca2+, and one U6+ atom to form ONa3CaU square pyramids that share corners with four ONa3Ca2U octahedra, corners with five ONa3CaU square pyramids, edges with two ONa3Ca2U octahedra, and edges with six ONa3CaU square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the fifth O2- site, O2- is bonded to three Na1+, two Ca2+, and one U6+ atom to form ONa3Ca2U octahedra that share corners with four ONa3Ca2U octahedra, corners with two equivalent ONa3CaU square pyramids, edges with seven ONa3Ca2U octahedra, and edges with five ONa3CaU square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the sixth O2- site, O2- is bonded to three Na1+, two Ca2+, and one U6+ atom to form distorted ONa3Ca2U octahedra that share corners with four ONa3Ca2U octahedra, corners with two equivalent ONa3CaU square pyramids, edges with seven ONa3Ca2U octahedra, and edges with five ONa3CaU square pyramids. The corner-sharing octahedra tilt angles range from 1–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30BO31 by Materials Project

RbMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 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 0–1°. There are a spread of Rb–O bond distances ranging from 2.38–2.47 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (1.88 Å) and one longer (2.15 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.91–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.91–2.25 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 four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, edges with seven MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of Mg–O bond distances ranging from 2.02–2.31 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 nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 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 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the eleventh 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 RbO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 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 RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 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 four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of Mg–O bond distances ranging from 1.99–2.39 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 RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 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 nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Rb and five Mg atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ORbMg5 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 0–7°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ORbMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OMg6 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 eight ORbMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. 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 ten ORbMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–93°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the thirteenth 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 eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four OMg6 octahedra, edges with ten ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifteenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. 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 ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth 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 an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti2Fe3O10 by Materials Project

Li5Ti2Fe3O10 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four TiO6 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 2.12–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.04–2.26 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, corners with two FeO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.08–2.33 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 a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two TiO6 octahedra, corners with two FeO6 octahedra, edges with two TiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 2.05–2.24 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three TiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three TiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the second O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the third O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.33+ atoms to form OLi3TiFe2 octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fifth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Fe+2.33+ atom to form OLi4TiFe octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the sixth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Fe+2.33+ atom to form OLi4TiFe octahedra that share corners with six OLi2TiFe3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the eighth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe+2.33+ atoms to form OLi2TiFe3 octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Co2Si3O10 by Materials Project

Li3Co2Si3O10 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five SiO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, corners with four SiO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.01–2.24 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.86–2.29 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.91–2.47 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.99–2.22 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two CoO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four CoO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one SiO4 tetrahedra, corners with four CoO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four CoO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with four CoO5 trigonal bipyramids, and corners with four LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with two CoO5 trigonal bipyramids, and an edgeedge with one LiO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted OLi2CoSi tetrahedra that share corners with three equivalent OLiCo2Si tetrahedra and edges with two OLi2CoSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted edge-sharing OLi2CoSi tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two Co+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Si tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Co+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Si tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co+2.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co+2.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Co+2.50+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Si tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted OLi2CoSi tetrahedra that share corners with three equivalent OLiCo2Si tetrahedra and an edgeedge with one OLi2CoSi tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form distorted OLi2CoSi tetrahedra that share corners with three equivalent OLiCo2Si tetrahedra and edges with two OLi2CoSi tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe16Ni5O32 by Materials Project

Fe16Ni5Zn3O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.88–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–1.99 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted edge-sharing OZnFe3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded to two Fe3+, one Ni2+, and one Zn2+ atom to form distorted corner-sharing OZnFe2Ni trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Fe3+, one Ni2+, and one Zn2+ atom to form distorted corner-sharing OZnFe2Ni trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, two Ni2+, and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, two Ni2+, and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the thirty-first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share a cornercorner with one OZnFe3 trigonal pyramid and edges with three OFe4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, two Ni2+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(Si5W2)2 by Materials Project

Ta(W2Si5)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.67 Å) and two longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent W+2.75+ sites. In the first W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are five shorter (2.63 Å) and five longer (2.65 Å) W–Si bond lengths. In the second W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.64 Å) and two longer (2.65 Å) W–Si bond lengths. There are five inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four equivalent Ta5+, one W+2.75+, and five Si+1.60- atoms. There are four shorter (2.64 Å) and one longer (2.74 Å) Si–Si bond lengths. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.65 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five equivalent W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.66 Å) Si–Si bond lengths. In the fourth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. In the fifth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to one Ta5+, four equivalent W+2.75+, and five Si+1.60- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Ge7Au15 by Materials Project

Ca6Au15Ge7 is beta Plutonium-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eleven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.72 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.36 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.13–3.41 Å. There are a spread of Ca–Ge bond distances ranging from 3.15–3.37 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to eleven Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.12–3.49 Å. There are two shorter (3.21 Å) and one longer (3.40 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.41 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to ten Au and two Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.68 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ca–Ge bond lengths. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eleven Au and one Ge atom. There are a spread of Ca–Au bond distances ranging from 3.09–3.71 Å. The Ca–Ge bond length is 3.15 Å. There are fifteen inequivalent Au sites. In the first Au site, Au is bonded in a 2-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are three shorter (2.94 Å) and one longer (2.99 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.58 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.91–2.96 Å. Both Au–Ge bond lengths are 2.60 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.91–2.98 Å. Both Au–Ge bond lengths are 2.58 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.94–3.01 Å. Both Au–Ge bond lengths are 2.57 Å. In the fifth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.78 Å. There are one shorter (2.56 Å) and two longer (2.80 Å) Au–Ge bond lengths. In the sixth Au site, Au is bonded in a 1-coordinate geometry to five Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.81 Å. There are one shorter (2.54 Å) and two longer (2.80 Å) Au–Ge bond lengths. In the seventh Au site, Au is bonded in a 3-coordinate geometry to four Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.81 Å. There are one shorter (2.54 Å) and two longer (2.75 Å) Au–Ge bond lengths. In the eighth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and one Ge atom. The Au–Au bond length is 2.86 Å. The Au–Ge bond length is 2.53 Å. In the ninth Au site, Au is bonded in a 1-coordinate geometry to four Ca, seven Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.82–3.02 Å. The Au–Ge bond length is 2.68 Å. In the tenth Au site, Au is bonded in a distorted linear geometry to four Ca, six Au, and two Ge atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Au–Ge bond lengths. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Au–Ge bond lengths. In the twelfth Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.81 Å) and two longer (2.86 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.76 Å) and two longer (2.89 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded to four Ca, seven Au, and one Ge atom to form distorted face-sharing AuCa4GeAu7 cuboctahedra. Both Au–Au bond lengths are 2.93 Å. The Au–Ge bond length is 2.81 Å. In the fifteenth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.61 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to three Ca and five Au atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.98 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.85 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.02 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.99 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.83 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.99 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.55 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.78 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.67 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.75 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.60 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.50 Å. In the tenth Si site, Si is bonded in a 5-coordinate geometry to two Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CuSi16 by Materials Project

Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.64 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.64 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent Cu and nine Si atoms. Both Ba–Cu bond lengths are 3.49 Å. There are a spread of Ba–Si bond distances ranging from 3.41–3.68 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.64 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and ten Si atoms. The Ba–Cu bond length is 3.14 Å. There are a spread of Ba–Si bond distances ranging from 3.45–3.86 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.47–3.99 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.45–3.98 Å. In the eighth Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and ten Si atoms. The Ba–Cu bond length is 3.13 Å. There are a spread of Ba–Si bond distances ranging from 3.32–3.79 Å. Cu is bonded to four Ba and three Si atoms to form distorted corner-sharing CuBa4Si3 pentagonal bipyramids. There are one shorter (2.25 Å) and two longer (2.33 Å) Cu–Si bond lengths. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.41 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to three Ba, one Cu, and three Si atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to five Ba, one Cu, and three Si atoms. The Si–Si bond length is 2.66 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.01–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.04–2.39 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, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.04–2.42 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.03–2.16 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Mn–O bond distances ranging from 1.88–2.18 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.80–2.18 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.97–2.29 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. Co4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with two OLi5Mn octahedra, corners with four equivalent OLi3Mn2 square pyramids, edges with eight OLi3Mn3 octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with five OLi5Mn octahedra and edges with ten OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with five OLi5Mn octahedra, a cornercorner with one OLi3Mn2 square pyramid, and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra, edges with ten OLi3Mn3 octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form OLi5Mn octahedra that share corners with six OLi3Mn3 octahedra and edges with ten OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form distorted OLi3Mn2 square pyramids that share corners with seven OLi3Mn3 octahedra, edges with six OLi3Mn3 octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–84°. In the tenth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with five OLi4Mn2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with five OLi4Mn2 octahedra, edges with ten OLi3Mn3 octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with two OLi4Mn2 octahedra, corners with two equivalent OLi3Mn2 square pyramids, and edges with eight OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb2P5O18 by Materials Project

Li3Sb2P5O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.74 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one SbO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one SbO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two SbO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.52 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with five PO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.05–2.42 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.13 Å. In the fourth Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.06–2.38 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent SbO5 square pyramids, a cornercorner with one PO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent SbO5 square pyramids, a cornercorner with one PO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4H5Rh by Materials Project

Li4RhH5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five H atoms to form distorted LiH5 trigonal bipyramids that share corners with two equivalent RhH6 octahedra, corners with five LiH5 trigonal bipyramids, edges with two equivalent RhH6 octahedra, and edges with five LiH5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Li–H bond distances ranging from 1.90–2.14 Å. In the second Li site, Li is bonded to five H atoms to form LiH5 trigonal bipyramids that share corners with two equivalent RhH6 octahedra, corners with five LiH5 trigonal bipyramids, edges with two equivalent RhH6 octahedra, and edges with five LiH5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–H bond distances ranging from 1.94–2.11 Å. Rh is bonded to six H atoms to form RhH6 octahedra that share corners with two equivalent RhH6 octahedra, corners with eight LiH5 trigonal bipyramids, and edges with eight LiH5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Rh–H bond distances ranging from 1.75–1.95 Å. There are three inequivalent H sites. In the first H site, H is bonded to four Li and two equivalent Rh atoms to form distorted HLi4Rh2 octahedra that share corners with two equivalent HLi4Rh2 octahedra, corners with eight HLi4Rh trigonal bipyramids, and edges with eight HLi4Rh trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the second H site, H is bonded to four Li and one Rh atom to form distorted HLi4Rh trigonal bipyramids that share corners with two equivalent HLi4Rh2 octahedra, corners with five HLi4Rh trigonal bipyramids, edges with two equivalent HLi4Rh2 octahedra, and edges with five HLi4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–63°. In the third H site, H is bonded to four Li and one Rh atom to form HLi4Rh trigonal bipyramids that share corners with two equivalent HLi4Rh2 octahedra, corners with five HLi4Rh trigonal bipyramids, edges with two equivalent HLi4Rh2 octahedra, and edges with five HLi4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni11As8 by Materials Project

Ni11As8 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form NiAs5 square pyramids that share corners with four equivalent NiAs5 square pyramids, corners with twelve NiAs5 trigonal bipyramids, edges with two equivalent NiAs6 octahedra, edges with two NiAs5 trigonal bipyramids, and faces with two NiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.35–2.49 Å. In the second Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.38–2.46 Å. In the third Ni2+ site, Ni2+ is bonded to six As+2.75- atoms to form a mixture of face, edge, and corner-sharing NiAs6 octahedra. There are a spread of Ni–As bond distances ranging from 2.47–2.65 Å. In the fourth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share a cornercorner with one NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, an edgeedge with one NiAs5 square pyramid, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–As bond distances ranging from 2.30–2.49 Å. In the fifth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.39–2.45 Å. In the sixth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share a cornercorner with one NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, an edgeedge with one NiAs5 square pyramid, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–As bond distances ranging from 2.30–2.50 Å. There are five inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the second As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the third As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the fourth As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the fifth As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4GeSe4 by Materials Project

Na4GeSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with four GeSe4 tetrahedra, corners with two equivalent NaSe4 trigonal pyramids, edges with six NaSe5 square pyramids, an edgeedge with one GeSe4 tetrahedra, and edges with two equivalent NaSe4 trigonal pyramids. There are a spread of Na–Se bond distances ranging from 3.02–3.23 Å. In the second Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 square pyramids that share corners with four equivalent NaSe5 square pyramids, corners with three equivalent GeSe4 tetrahedra, corners with two equivalent NaSe4 trigonal pyramids, edges with two equivalent NaSe6 octahedra, an edgeedge with one GeSe4 tetrahedra, and edges with two equivalent NaSe4 trigonal pyramids. There are three shorter (2.99 Å) and two longer (3.25 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.93–3.36 Å. In the fourth Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 trigonal pyramids that share a cornercorner with one NaSe6 octahedra, corners with five NaSe5 square pyramids, corners with two equivalent GeSe4 tetrahedra, corners with two equivalent NaSe4 trigonal pyramids, an edgeedge with one NaSe6 octahedra, an edgeedge with one NaSe5 square pyramid, an edgeedge with one GeSe4 tetrahedra, and an edgeedge with one NaSe4 trigonal pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Na–Se bond distances ranging from 2.91–2.97 Å. In the fifth Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 square pyramids that share corners with three NaSe5 square pyramids, a cornercorner with one GeSe4 tetrahedra, corners with four equivalent NaSe4 trigonal pyramids, edges with two equivalent NaSe6 octahedra, an edgeedge with one NaSe5 square pyramid, and edges with two GeSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.43 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent NaSe6 octahedra, corners with two equivalent NaSe5 square pyramids, and edges with three NaSe5 square pyramids. The corner-sharing octahedra tilt angles range from 9–66°. There are a spread of Ge–Se bond distances ranging from 2.38–2.41 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one NaSe6 octahedra, corners with three equivalent NaSe5 square pyramids, corners with four equivalent NaSe4 trigonal pyramids, an edgeedge with one NaSe6 octahedra, edges with two equivalent NaSe5 square pyramids, and edges with two equivalent NaSe4 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ge–Se bond distances ranging from 2.38–2.40 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Ge4+ atom to form distorted SeNa5Ge octahedra that share corners with five SeNa5Ge octahedra, a cornercorner with one SeNa4Ge trigonal bipyramid, and edges with five SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 17–59°. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeNa4Ge trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–81°. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Ge4+ atom to form distorted SeNa5Ge octahedra that share corners with six SeNa5Ge octahedra, corners with two equivalent SeNa4Ge trigonal bipyramids, edges with three SeNa5Ge octahedra, and an edgeedge with one SeNa4Ge trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–57°. In the fifth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded to five Na1+ and one Ge4+ atom to form SeNa5Ge octahedra that share corners with two equivalent SeNa5Ge octahedra, corners with two equivalent SeNa4Ge trigonal bipyramids, and edges with six SeNa5Ge octahedra. The corner-sharing octahedral tilt angles are 29°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is one shorter (1.74 Å) and three longer (1.87 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.02 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.77 Å) and three longer (1.85 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is one shorter (1.74 Å) and three longer (1.84 Å) Al–O bond length. In the twentieth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.76 Å) and one longer (1.86 Å) Al–O bond length. In the twenty-first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the twenty-second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.01 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.76–1.90 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–1.96 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg10(Fe3O8)3 by Materials Project

Mg10(Fe3O8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the third Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.84–2.09 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share edges with three FeO6 octahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.18 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.26 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is one shorter (1.89 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.02–2.17 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the seventh Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.04 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.29 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three FeO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 2.02–2.20 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the sixth O site, O is bonded to three Mg and one Fe atom to form distorted OMg3Fe trigonal pyramids that share corners with two OMg2Fe2 trigonal pyramids and an edgeedge with one OMg3Fe trigonal pyramid. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the ninth O site, O is bonded to two Mg and three Fe atoms to form OMg2Fe3 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with three OMg3Fe tetrahedra, edges with four OMg3Fe2 square pyramids, and an edgeedge with one OMg2Fe2 trigonal pyramid. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the eleventh O site, O is bonded to two Mg and two Fe atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two OMg3Fe2 square pyramids, corners with two equivalent OMg3Fe tetrahedra, corners with two OMg3Fe trigonal pyramids, and an edgeedge with one OMg2Fe3 square pyramid. In the twelfth O site, O is bonded to three Mg and one Fe atom to form a mixture of distorted corner and edge-sharing OMg3Fe trigonal pyramids. In the thirteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg4Fe square pyramids, corners with two OMg3Fe tetrahedra, edges with five OMg3Fe2 square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the fourteenth O site, O is bonded to three Mg and one Fe atom to form OMg3Fe tetrahedra that share corners with seven OMg3Fe2 square pyramids, a cornercorner with one OMg3Fe tetrahedra, corners with two equivalent OMg2Fe2 trigonal pyramids, and edges with two OMg3Fe2 square pyramids. In the fifteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with two OMg3Fe tetrahedra, edges with five OMg4Fe square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the sixteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with two OMg3Fe tetrahedra, a cornercorner with one OMg2Fe2 trigonal pyramid, edges with five OMg4Fe square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the nineteenth O site, O is bonded to four Mg and one Fe atom to form OMg4Fe square pyramids that share corners with three OMg2Fe3 square pyramids, corners with two OMg3Fe tetrahedra, a cornercorner with one OMg2Fe2 trigonal pyramid, edges with five OMg3Fe2 square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the twentieth O site, O is bonded to three Mg and one Fe atom to form OMg3Fe tetrahedra that share corners with seven OMg3Fe2 square pyramids, a cornercorner with one OMg3Fe tetrahedra, and edges with two OMg3Fe2 square pyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Fe atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the twenty-third O site, O is bonded to four Mg and one Fe atom to form OMg4Fe square pyramids that share corners with three OMg3Fe2 square pyramids, corners with three OMg3Fe tetrahedra, and edges with four OMg3Fe2 square pyramids. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(TiN)9 by Materials Project

Sc(TiN)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with six TiN5 square pyramids, edges with six TiN6 octahedra, and edges with six TiN5 square pyramids. There are two shorter (2.18 Å) and four longer (2.19 Å) Sc–N bond lengths. There are five inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share corners with two equivalent ScN6 octahedra, corners with seven TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with five TiN6 octahedra, and edges with two TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–N bond distances ranging from 2.06–2.13 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with three TiN6 octahedra, corners with three equivalent TiN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two TiN6 octahedra, and edges with eight TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–N bond distances ranging from 2.11–2.19 Å. In the third Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share corners with four TiN6 octahedra, corners with five TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with three TiN6 octahedra, and edges with four TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ti–N bond distances ranging from 2.06–2.16 Å. In the fourth Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share a cornercorner with one ScN6 octahedra, corners with eight TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with four TiN6 octahedra, and edges with three TiN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ti–N bond distances ranging from 2.07–2.14 Å. In the fifth Ti+2.67+ site, Ti+2.67+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with four equivalent TiN6 octahedra, corners with two equivalent TiN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two equivalent TiN6 octahedra, and edges with eight TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.13 Å) and two longer (2.14 Å) Ti–N bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form a mixture of corner and edge-sharing NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form NScTi5 octahedra that share corners with six NTi6 octahedra and edges with eleven NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third N3- site, N3- is bonded to six Ti+2.67+ atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form a mixture of corner and edge-sharing NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth N3- site, N3- is bonded to six Ti+2.67+ atoms to form NTi6 octahedra that share corners with six NTi6 octahedra and edges with ten NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Pr2Se3)4 by Materials Project

Ca(Pr2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.24 Å. There are eight inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.23 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Pr atoms to form distorted SeCaPr5 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the third Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eleventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗