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DOE OSTI2020

Materials Data on Ba2Fe5BiPb2O13 by Materials Project

Ba2Fe5Pb2BiO13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four equivalent BiO12 cuboctahedra, a cornercorner with one FeO5 trigonal bipyramid, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, faces with two equivalent BiO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (1.99 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.72 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Fe3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Fe3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Fe3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Fe3+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three equivalent Fe3+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Fe3+, and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.11–2.35 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.13–2.42 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.94–2.20 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 2.00–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.94–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4FeS7 by Materials Project

Yb4FeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven S2- atoms to form distorted YbS7 square pyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent FeS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, corners with two equivalent SYb4S trigonal bipyramids, an edgeedge with one FeS6 octahedra, edges with three equivalent YbS6 octahedra, and faces with two equivalent YbS7 square pyramids. The corner-sharing octahedra tilt angles range from 15–51°. There are a spread of Yb–S bond distances ranging from 2.66–3.28 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four equivalent YbS6 octahedra, corners with two equivalent YbS7 square pyramids, an edgeedge with one YbS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Yb–S bond distances ranging from 2.76–3.02 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one FeS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, corners with two equivalent YbS7 square pyramids, edges with two equivalent YbS6 octahedra, an edgeedge with one YbS7 pentagonal bipyramid, and edges with three equivalent YbS7 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Yb–S bond distances ranging from 2.65–2.97 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.66–3.14 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with four equivalent YbS7 square pyramids, corners with two equivalent SYb4S trigonal bipyramids, edges with two equivalent FeS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and an edgeedge with one YbS7 square pyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–S bond distances ranging from 2.24–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb+2.75+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Yb+2.75+, two equivalent Fe3+, and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded to four Yb+2.75+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent FeS6 octahedra, corners with two equivalent YbS7 square pyramids, corners with two equivalent SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, and edges with three SYb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the fourth S2- site, S2- is bonded to five Yb+2.75+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb3Fe2 square pyramids, corners with four equivalent SYb4 tetrahedra, corners with four equivalent SYb4S trigonal bipyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4S trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.75+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded to four Yb+2.75+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb4 tetrahedra, corners with six SYb4S trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three Yb+2.75+ and two equivalent Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and edges with two equivalent SYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHfMg6 by Materials Project

BaMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Hf atoms to form BaHf2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaHf2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent HfBa2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.30–3.44 Å. Both Ba–Hf bond lengths are 3.40 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.41 Å. Both Mg–Hf bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaHf2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaHf2Mg10 cuboctahedra, edges with four equivalent MgHf2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with four MgBa2Mg10 cuboctahedra, and faces with six equivalent HfBa2Mg10 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.53 Å. There are one shorter (3.15 Å) and one longer (3.58 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfBa2Mg10 cuboctahedra, corners with six equivalent MgHf2Mg10 cuboctahedra, edges with two equivalent HfBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, faces with four MgBa2Mg10 cuboctahedra, and faces with six equivalent BaHf2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.37 Å. Hf is bonded to two equivalent Ba and ten Mg atoms to form distorted HfBa2Mg10 cuboctahedra that share corners with four equivalent MgHf2Mg10 cuboctahedra, corners with six equivalent HfBa2Mg10 cuboctahedra, edges with two equivalent MgHf2Mg10 cuboctahedra, edges with four equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMnCo3Cu by Materials Project

SmMnCo3Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to three equivalent Mn, twelve equivalent Co, and three equivalent Cu atoms. All Sm–Mn bond lengths are 2.89 Å. All Sm–Co bond lengths are 3.22 Å. All Sm–Cu bond lengths are 2.89 Å. Mn is bonded to three equivalent Sm, six equivalent Co, and three equivalent Cu atoms to form distorted MnSm3Co6Cu3 cuboctahedra that share corners with nine equivalent CuSm3Mn3Co6 cuboctahedra, corners with twelve equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with six equivalent MnSm3Co6Cu3 cuboctahedra, faces with two equivalent MnSm3Co6Cu3 cuboctahedra, faces with three equivalent CuSm3Mn3Co6 cuboctahedra, and faces with eighteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra. All Mn–Co bond lengths are 2.49 Å. All Mn–Cu bond lengths are 2.89 Å. Co is bonded to four equivalent Sm, two equivalent Mn, four equivalent Co, and two equivalent Cu atoms to form distorted CoSm4Mn2Co4Cu2 cuboctahedra that share corners with four equivalent MnSm3Co6Cu3 cuboctahedra, corners with four equivalent CuSm3Mn3Co6 cuboctahedra, corners with sixteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with ten equivalent CoSm4Mn2Co4Cu2 cuboctahedra, faces with six equivalent MnSm3Co6Cu3 cuboctahedra, faces with six equivalent CuSm3Mn3Co6 cuboctahedra, and faces with ten equivalent CoSm4Mn2Co4Cu2 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.48 Å. Cu is bonded to three equivalent Sm, three equivalent Mn, and six equivalent Co atoms to form CuSm3Mn3Co6 cuboctahedra that share corners with nine equivalent MnSm3Co6Cu3 cuboctahedra, corners with twelve equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with six equivalent CuSm3Mn3Co6 cuboctahedra, faces with two equivalent CuSm3Mn3Co6 cuboctahedra, faces with three equivalent MnSm3Co6Cu3 cuboctahedra, and faces with eighteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu4Lu(SnS4)3 by Materials Project

LuEu4(SnS4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, edges with four SnS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Lu–S bond distances ranging from 2.75–2.80 Å. There are four inequivalent Eu+2.25+ sites. In the first Eu+2.25+ site, Eu+2.25+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.16 Å. In the second Eu+2.25+ site, Eu+2.25+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.99–3.12 Å. In the third Eu+2.25+ site, Eu+2.25+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 2.97–3.57 Å. In the fourth Eu+2.25+ site, Eu+2.25+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.45 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent LuS7 pentagonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent LuS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.65 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.54 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form SEu4Sn square pyramids that share corners with eight SEu4Sn square pyramids, corners with four SEuLuSn2 trigonal pyramids, edges with four SEu4Sn square pyramids, and faces with two SEu4Sn square pyramids. In the second S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, edges with six SEu4Sn square pyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the third S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with five SEu4Sn square pyramids, and a faceface with one SEu4Sn square pyramid. In the fourth S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with five SEu4Sn square pyramids, and a faceface with one SEu4Sn square pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Lu3+, two equivalent Eu+2.25+, and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded to one Lu3+, one Eu+2.25+, and two equivalent Sn4+ atoms to form distorted SEuLuSn2 trigonal pyramids that share corners with six SEu4Sn square pyramids, corners with three SEuLuSn2 trigonal pyramids, edges with two equivalent SEu4Sn square pyramids, and edges with two equivalent SEu2Lu2Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Lu3+, one Eu+2.25+, and two equivalent Sn4+ atoms to form distorted SEuLuSn2 trigonal pyramids that share corners with four SEu4Sn square pyramids, corners with two equivalent SEu2Lu2Sn trigonal bipyramids, corners with three SEuLuSn2 trigonal pyramids, and edges with four SEu4Sn square pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu+2.25+ and two equivalent Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Eu+2.25+ and two equivalent Sn4+ atoms. In the tenth S2- site, S2- is bonded to two equivalent Lu3+, two equivalent Eu+2.25+, and one Sn4+ atom to form distorted SEu2Lu2Sn trigonal bipyramids that share corners with seven SEu2Lu2Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with three SEu2Lu2Sn square pyramids, edges with two equivalent SEu2Lu2Sn trigonal bipyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Lu3+, two equivalent Eu+2.25+, and one Sn4+ atom to form distorted SEu2Lu2Sn square pyramids that share corners with three SEu4Sn square pyramids, corners with four equivalent SEu2Lu2Sn trigonal bipyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with three SEu2Lu2Sn square pyramids, edges with two equivalent SEu2Lu2Sn trigonal bipyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the twelfth S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with six SEu4Sn square pyramids, corners with three equivalent SEu2Lu2Sn trigonal bipyramids, edges with five SEu4Sn square pyramids, an edgeedge with one SEu2Lu2Sn trigonal bipyramid, and edges with two equivalent SEuLuSn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuNi2 by Materials Project

TiNi2Cu is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ni and four equivalent Cu atoms to form TiCu4Ni8 cuboctahedra that share corners with two equivalent TiCu4Ni8 cuboctahedra, corners with eight equivalent NiTi4Cu4Ni4 cuboctahedra, corners with eight equivalent CuTi4Ni8 cuboctahedra, edges with six equivalent TiCu4Ni8 cuboctahedra, edges with twelve equivalent NiTi4Cu4Ni4 cuboctahedra, faces with six equivalent TiCu4Ni8 cuboctahedra, faces with six equivalent CuTi4Ni8 cuboctahedra, and faces with eight equivalent NiTi4Cu4Ni4 cuboctahedra. There are two shorter (2.55 Å) and six longer (2.58 Å) Ti–Ni bond lengths. There are two shorter (2.59 Å) and two longer (2.64 Å) Ti–Cu bond lengths. Ni is bonded to four equivalent Ti, four equivalent Ni, and four equivalent Cu atoms to form distorted NiTi4Cu4Ni4 cuboctahedra that share corners with four equivalent TiCu4Ni8 cuboctahedra, corners with four equivalent CuTi4Ni8 cuboctahedra, corners with ten equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent TiCu4Ni8 cuboctahedra, edges with six equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent CuTi4Ni8 cuboctahedra, faces with four equivalent TiCu4Ni8 cuboctahedra, faces with four equivalent CuTi4Ni8 cuboctahedra, and faces with twelve equivalent NiTi4Cu4Ni4 cuboctahedra. There are one shorter (2.58 Å) and three longer (2.60 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.50–2.63 Å. Cu is bonded to four equivalent Ti and eight equivalent Ni atoms to form CuTi4Ni8 cuboctahedra that share corners with two equivalent CuTi4Ni8 cuboctahedra, corners with eight equivalent TiCu4Ni8 cuboctahedra, corners with eight equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent CuTi4Ni8 cuboctahedra, edges with twelve equivalent NiTi4Cu4Ni4 cuboctahedra, faces with six equivalent TiCu4Ni8 cuboctahedra, faces with six equivalent CuTi4Ni8 cuboctahedra, and faces with eight equivalent NiTi4Cu4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. There are eight inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SiNi by Materials Project

Mn2NiSi crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Si atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent MnMn4Si4Ni4 cuboctahedra, corners with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, edges with sixteen MnMn4Si4Ni4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, faces with six equivalent NiMn8Si4 cuboctahedra, and faces with eight MnMn4Si4Ni4 cuboctahedra. All Mn–Mn bond lengths are 2.51 Å. All Mn–Ni bond lengths are 2.56 Å. All Mn–Si bond lengths are 2.51 Å. In the second Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Si atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent MnMn4Si4Ni4 cuboctahedra, corners with eight equivalent SiMn8Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with sixteen MnMn4Si4Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with six equivalent SiMn8Ni4 cuboctahedra, and faces with eight MnMn4Si4Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.51 Å. All Mn–Si bond lengths are 2.56 Å. Ni is bonded to eight Mn and four equivalent Si atoms to form NiMn8Si4 cuboctahedra that share corners with four equivalent NiMn8Si4 cuboctahedra, corners with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, and faces with ten MnMn4Si4Ni4 cuboctahedra. All Ni–Si bond lengths are 2.51 Å. Si is bonded to eight Mn and four equivalent Ni atoms to form SiMn8Ni4 cuboctahedra that share corners with four equivalent SiMn8Ni4 cuboctahedra, corners with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, and faces with ten MnMn4Si4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Tl3O9 by Materials Project

Ca4Tl3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.81 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three TlO6 octahedra, edges with three equivalent TlO6 octahedra, and edges with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, and edges with five equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Tl–O bond distances ranging from 2.11–2.44 Å. In the second Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent CaO6 octahedra, edges with two equivalent TlO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.22 Å) and four longer (2.39 Å) Tl–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and three equivalent Tl atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five equivalent OCa3Tl tetrahedra, corners with two equivalent OCa4Tl trigonal bipyramids, edges with three equivalent OCa2Tl4 octahedra, an edgeedge with one OCa3Tl tetrahedra, and edges with five OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O site, O is bonded to three equivalent Ca and two equivalent Tl atoms to form OCa3Tl2 square pyramids that share corners with two equivalent OCa3Tl2 square pyramids, corners with three equivalent OCa3Tl tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with five equivalent OCa3Tl2 square pyramids, and edges with three equivalent OCa4Tl trigonal bipyramids. In the third O site, O is bonded to three Ca and one Tl atom to form OCa3Tl tetrahedra that share corners with three equivalent OCa3Tl2 square pyramids, corners with two equivalent OCa3Tl tetrahedra, corners with nine OCa4Tl trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, and edges with two OCa4Tl trigonal bipyramids. In the fourth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with four equivalent OCa3Tl2 square pyramids, corners with four equivalent OCa3Tl tetrahedra, corners with three OCa2Tl3 trigonal bipyramids, edges with three equivalent OCa3Tl2 square pyramids, an edgeedge with one OCa3Tl tetrahedra, and edges with three OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the fifth O site, O is bonded to two equivalent Ca and four equivalent Tl atoms to form OCa2Tl4 octahedra that share corners with eight OCa4Tl trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, edges with four equivalent OCa3Tl tetrahedra, and edges with six equivalent OCa2Tl3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.12–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.14–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.94–2.17 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 2.01–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Bi7S12 by Materials Project

Ag3Bi7S12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.54 Å) and four longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ag–S bond distances ranging from 2.63–3.05 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three equivalent AgS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Bi–S bond distances ranging from 2.77–2.98 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are two shorter (2.81 Å) and four longer (2.87 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–65°. There are a spread of Bi–S bond distances ranging from 2.63–2.85 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. There are a spread of Bi–S bond distances ranging from 2.66–3.00 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second S2- site, S2- is bonded to one Ag1+ and four Bi3+ atoms to form SAgBi4 square pyramids that share corners with three SAg3Bi3 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg3Bi3 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the third S2- site, S2- is bonded to one Ag1+ and three Bi3+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAgBi4 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with four SAg3Bi3 octahedra, a cornercorner with one SAgBi4 square pyramid, edges with ten SAg3Bi3 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi3+ atoms to form SAg2Bi4 octahedra that share corners with three SAg3Bi3 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg3Bi3 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ni4Bi3Sb5 by Materials Project

Ce4Ni4Bi3Sb5 is Parent of FeAs superconductors-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to four Ni, four Bi, and four equivalent Sb atoms. All Ce–Ni bond lengths are 3.11 Å. All Ce–Bi bond lengths are 3.48 Å. All Ce–Sb bond lengths are 3.28 Å. In the second Ce site, Ce is bonded to four Ni, two equivalent Bi, and six Sb atoms to form distorted CeNi4Bi2Sb6 cuboctahedra that share corners with four equivalent CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four equivalent CeNi4Bi2Sb6 cuboctahedra, edges with two equivalent BiCe4Sb4 hexagonal bipyramids, edges with two equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent CeNi4Bi2Sb6 cuboctahedra. All Ce–Ni bond lengths are 3.15 Å. Both Ce–Bi bond lengths are 3.44 Å. There are four shorter (3.29 Å) and two longer (3.44 Å) Ce–Sb bond lengths. In the third Ce site, Ce is bonded to four Ni, two equivalent Bi, and six Sb atoms to form distorted CeNi4Bi2Sb6 cuboctahedra that share corners with four equivalent CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four equivalent CeNi4Bi2Sb6 cuboctahedra, edges with two equivalent BiCe4Sb4 hexagonal bipyramids, edges with two equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent CeNi4Bi2Sb6 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Ce–Ni bond lengths. Both Ce–Bi bond lengths are 3.42 Å. There are four shorter (3.29 Å) and two longer (3.43 Å) Ce–Sb bond lengths. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to four Ni, four Bi, and four equivalent Sb atoms. All Ce–Ni bond lengths are 3.10 Å. All Ce–Bi bond lengths are 3.48 Å. All Ce–Sb bond lengths are 3.28 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. All Ni–Sb bond lengths are 2.61 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.18 Å. In the second Bi site, Bi is bonded to four Ce and four equivalent Sb atoms to form distorted BiCe4Sb4 hexagonal bipyramids that share corners with eight CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, edges with four CeNi4Bi2Sb6 cuboctahedra, edges with four equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent BiCe4Sb4 hexagonal bipyramids. All Bi–Sb bond lengths are 3.18 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the fifth Sb site, Sb is bonded to four Ce and four equivalent Bi atoms to form distorted SbCe4Bi4 hexagonal bipyramids that share corners with eight CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four CeNi4Bi2Sb6 cuboctahedra, edges with four equivalent BiCe4Sb4 hexagonal bipyramids, and faces with four equivalent SbCe4Bi4 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and 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 three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.09–2.30 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 four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 2.08–2.10 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 2.04–2.13 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.78–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2Ni by Materials Project

Cu2NiZn is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni is bonded to six equivalent Ni, three equivalent Cu, and three equivalent Zn atoms to form distorted NiZn3Cu3Ni6 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuCu9Ni3 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.59 Å. All Ni–Cu bond lengths are 2.51 Å. All Ni–Zn bond lengths are 2.52 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.59 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded to three equivalent Ni and nine Cu atoms to form CuCu9Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.59 Å. Zn is bonded to three equivalent Ni, three equivalent Cu, and six equivalent Zn atoms to form distorted ZnZn6Cu3Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuZn3Cu9 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCeMg6 by Materials Project

SrMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.35–3.54 Å. Both Sr–Ce bond lengths are 3.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.34–3.44 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeSr2Mg10 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent SrCe2Mg10 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are one shorter (3.39 Å) and one longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeSr2Mg10 cuboctahedra. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 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 three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.09–2.27 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 four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.92–2.19 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–2.13 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.78–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd2Rh by Materials Project

MoRhPd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Rh, and three equivalent Pd atoms to form MoMo6Pd3Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.67 Å. All Mo–Pd bond lengths are 2.78 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd9Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Rh and nine Pd atoms to form PdPd9Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗