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DOE OSTI2020

Materials Data on Y10B7C10 by Materials Project

Y10B7C10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Y10B7C10 sheets oriented in the (0, 0, 1) direction. there are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share a cornercorner with one YC6 octahedra, corners with four YC5 square pyramids, and edges with eight YC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.50–2.57 Å. In the second Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.31–2.58 Å. In the third Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.51–2.71 Å. In the fourth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.51–2.68 Å. In the fifth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.32–2.62 Å. In the sixth Y3+ site, Y3+ is bonded to six C+3.90- atoms to form a mixture of corner and edge-sharing YC6 octahedra. There are a spread of Y–C bond distances ranging from 2.53–2.88 Å. In the seventh Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.50–2.71 Å. In the eighth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 5–90°. There are a spread of Y–C bond distances ranging from 2.31–2.63 Å. In the ninth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.50–2.70 Å. In the tenth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.32–2.59 Å. There are eight inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a linear geometry to two C+3.90- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) B–C bond length. In the second B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the third B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the fourth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the fifth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the sixth B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C+3.90- atoms. Both B–C bond lengths are 1.47 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C+3.90- atoms. Both B–C bond lengths are 1.47 Å. In the eighth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.49 Å. There are ten inequivalent C+3.90- sites. In the first C+3.90- site, C+3.90- is bonded in a 6-coordinate geometry to five Y3+ and one B+1.29+ atom. In the second C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the third C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the fourth C+3.90- site, C+3.90- is bonded in a 6-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fifth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the sixth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the seventh C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form distorted CY5B octahedra that share corners with four CY5B octahedra and edges with seven CY6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth C+3.90- site, C+3.90- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. In the ninth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu2Ni5O12 by Materials Project

Li3Ni5Cu2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.01–2.30 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 CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.03–2.30 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 CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.04–2.28 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 CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Li–O bond distances ranging from 1.99–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. There are fifteen inequivalent Ni+3.60+ sites. In the first Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. In the second Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ni–O bond distances ranging from 1.98–2.10 Å. In the third Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the fourth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ni–O bond distances ranging from 1.89–2.15 Å. In the fifth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the sixth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ni–O bond distances ranging from 1.86–1.97 Å. In the seventh Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. In the eighth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ni–O bond distances ranging from 1.85–1.99 Å. In the ninth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.90–2.17 Å. In the tenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.89–1.97 Å. In the eleventh Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.95–2.15 Å. In the twelfth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ni–O bond distances ranging from 1.89–2.16 Å. In the thirteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ni–O bond distances ranging from 1.89–2.15 Å. In the fourteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. There are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Cu–O bond distances ranging from 1.84–2.42 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Cu–O bond distances ranging from 1.84–2.38 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Cu–O bond distances ranging from 1.84–2.41 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt ang

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30BO31 by Materials Project

CsMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cs–O bond distances ranging from 2.47–2.54 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent BO5 square pyramids, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mg–O bond distances ranging from 1.83–2.52 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent BO5 square pyramids, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.84–2.54 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.88–2.24 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 five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 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, a cornercorner with one BO5 square pyramid, 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 5°. There are a spread of Mg–O bond distances ranging from 1.98–2.49 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 CsO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one BO5 square pyramid, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 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 2–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 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 five MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, 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 1–19°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 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 CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mg–O bond distances ranging from 2.10–2.46 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eleven MgO6 octahedra, and an edgeedge with one BO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 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, a cornercorner with one BO5 square pyramid, corners with five MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.13–2.31 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, an edgeedge with one BO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with five MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are a spread of B–O bond distances ranging from 1.49–1.84 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with six OMg5B octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded in a 6-coordinate geometry to five Mg and one B atom. 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 ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. In the eleventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. 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 OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 3–13°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5B octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the fifteenth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with nine OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 4–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf23Se25 by Materials Project

Hf23Se25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.76 Å. In the second Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.75 Å. In the third Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the fourth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the fifth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.78 Å. In the sixth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the seventh Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.79 Å. In the eighth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the ninth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.76 Å. In the tenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.76 Å. In the eleventh Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.75 Å. In the twelfth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the thirteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.75 Å. In the fourteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the fifteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.75 Å. In the sixteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the seventeenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the eighteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.77 Å. In the nineteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the twentieth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.74 Å. In the twenty-first Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.74 Å. In the twenty-second Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the twenty-third Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.76 Å. There are twenty-five inequivalent Se sites. In the first Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, and a faceface with one SeHf6 pentagonal pyramid. In the second Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the third Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the fourth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with two SeHf6 pentagonal pyramids, and faces with two SeHf6 pentagonal pyramids. In the fifth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the sixth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the seventh Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the eighth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the ninth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the tenth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the eleventh Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the twelfth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the thirteenth Se site, Se is bonded to five Hf atoms to form distorted SeHf5 trigonal bipyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with four SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the fourteenth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the fifteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, corners with two equivalent SeHf5 trigonal bipyramids, edges with three SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the sixteenth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the seventeenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, edges with two SeHf5 trigonal bipyramids, and faces with two SeHf6 pentagonal pyramids. In the eighteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, edges with two SeHf5 trigonal bipyramids, and a faceface with one SeHf6 pentagonal pyramid. In the nineteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, a faceface with one SeHf6 pentagonal pyramid, and a faceface with one SeHf5 trigonal bipyramid. In the twentieth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, corners with two SeHf5 trigonal bipyramids, edges with two SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, and faces with two SeHf6 pentagonal pyramids. In the twenty-first Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, corners with four SeHf5 trigonal bipyramids, edges with three SeHf6 pentagonal pyramids, and faces with two SeHf6 pentagonal pyramids. In the twenty-second Se site, Se is bonded to five Hf atoms to form distorted SeHf5 trigonal bipyramids that share corners with six SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with four SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the twenty-third Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the twenty-fourth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, a faceface with one SeHf6 pentagonal pyramid, and a faceface with one SeHf5 trigonal bipyramid. In the twenty-fifth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8B5N10F by Materials Project

Ba8(BN2)5F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.85–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.10 Å. The Ba–F bond length is 2.71 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.23 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.15 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.09 Å. In the tenth Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.81–2.88 Å. There are one shorter (2.71 Å) and one longer (2.78 Å) Ba–F bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.82–2.85 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Ba–F bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.86–2.95 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing BaN5F octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ba–N bond distances ranging from 2.82–2.97 Å. The Ba–F bond length is 2.69 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form BaN5F octahedra that share a cornercorner with one BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–N bond distances ranging from 2.82–2.91 Å. The Ba–F bond length is 2.71 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.11 Å. The Ba–F bond length is 2.69 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.24 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.03 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the fourth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the fifth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the sixth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the seventh B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the eighth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the ninth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the tenth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eleventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twelfth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the sixteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventeenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the nineteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the twentieth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBC by Materials Project

PrBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.96–3.05 Å. There are a spread of Pr–C bond distances ranging from 2.56–2.95 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.73–3.03 Å. There are a spread of Pr–C bond distances ranging from 2.66–3.06 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to four B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.81–3.09 Å. There are a spread of Pr–C bond distances ranging from 2.56–3.04 Å. In the fourth Pr site, Pr is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Pr–B bond distances ranging from 2.68–3.04 Å. There are a spread of Pr–C bond distances ranging from 2.64–3.11 Å. In the fifth Pr site, Pr is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Pr–B bond distances ranging from 2.77–2.88 Å. There are a spread of Pr–C bond distances ranging from 2.74–2.77 Å. There are five inequivalent B sites. In the first B site, B is bonded in a bent 150 degrees geometry to five Pr and two C atoms. Both B–C bond lengths are 1.48 Å. In the second B site, B is bonded in a distorted single-bond geometry to six Pr and one C atom. The B–C bond length is 1.50 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five Pr and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to five Pr and one C atom. The B–C bond length is 1.49 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to five Pr and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the third C site, C is bonded in a 1-coordinate geometry to five Pr and one B atom. In the fourth C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the fifth C site, C is bonded in a distorted octahedral geometry to five Pr and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBC by Materials Project

CeBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Ce–B bond distances ranging from 2.69–2.81 Å. There are a spread of Ce–C bond distances ranging from 2.64–2.74 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.69–2.94 Å. There are a spread of Ce–C bond distances ranging from 2.57–2.94 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Ce–B bond distances ranging from 2.65–2.96 Å. There are a spread of Ce–C bond distances ranging from 2.54–3.01 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.86–2.95 Å. There are a spread of Ce–C bond distances ranging from 2.47–2.81 Å. In the fifth Ce site, Ce is bonded in a 1-coordinate geometry to four B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.72–2.97 Å. There are a spread of Ce–C bond distances ranging from 2.49–2.87 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Ce and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Ce and two C atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. In the third B site, B is bonded in a bent 150 degrees geometry to five Ce and two C atoms. Both B–C bond lengths are 1.50 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to six Ce and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to five Ce and two C atoms. There is one shorter (1.49 Å) and one longer (1.51 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the third C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the fourth C site, C is bonded in a distorted octahedral geometry to five Ce and one B atom. In the fifth C site, C is bonded in a 1-coordinate geometry to five Ce and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.30 Å) and one longer (2.34 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.14 Å) and two longer (2.18 Å) Zr–N bond lengths. There are one shorter (2.31 Å) and one longer (2.32 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Zr–N bond distances ranging from 2.11–2.23 Å. There are two shorter (2.19 Å) and one longer (2.24 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.25 Å. There are one shorter (2.24 Å) and one longer (2.32 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are two shorter (2.14 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.19–2.23 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.29 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Zr–N bond distances ranging from 2.17–2.27 Å. The Zr–O bond length is 2.25 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Zr–N bond distances ranging from 2.12–2.25 Å. There are one shorter (2.22 Å) and one longer (2.34 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.31 Å. The Zr–O bond length is 2.35 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.26 Å. The Zr–O bond length is 2.32 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Zr–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti(PO4)2 by Materials Project

Li3Ti(PO4)2 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.04–2.42 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.03–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Li–O bond distances ranging from 2.03–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are two shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with two LiO4 trigonal pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.00–2.16 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with two LiO4 trigonal pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.00–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted OLi2TiP trigonal pyramids that share corners with five OLi3P tetrahedra and corners with two OLi2TiP trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three equivalent OLi3P tetrahedra and corners with two equivalent OLi2TiP trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three equivalent OLi3P tetrahedra and corners with five OLi2TiP trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three equivalent OLi3P tetrahedra and corners with three equivalent OLi2TiP trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three equivalent OLi3P tetrahedra and corners with five OLi2TiP trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted OLi2TiP trigonal pyramids that share corners with five OLi3P tetrahedra and a cornercorner with one OLi2TiP trigonal pyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted OLi2TiP trigonal pyramids that share corners with five OLi3P tetrahedra and a cornercorner with one OLi2TiP trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–N bond distances ranging from 2.16–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.29 Å. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Sn–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.29 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.24 Å) and one longer (2.36 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.10–2.14 Å. There are a spread of Sn–O bond distances ranging from 2.23–2.35 Å. In the seventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form SnN3O3 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are one shorter (2.14 Å) and two longer (2.16 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.15–2.24 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.16–2.27 Å. The Sn–O bond length is 2.31 Å. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Sn–N bond distances ranging from 2.10–2.22 Å. There are one shorter (2.18 Å) and one longer (2.30 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.25 Å. There are one shorter (2.15 Å) and one longer (2.29 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.24 Å. The Sn–O bond length is 2.45 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.22 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Sn–N bond distances ranging from 2.18–2.24 Å. There are one shorter (2.13 Å) and one longer (2.25 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.10–2.24 Å. The Sn–O bond length is 2.43 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.18 Å) and one longer (2.35 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with six NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li4Ti5O14 by Materials Project

Na5Li4Ti5O14 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three NaO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with five NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Na–O bond distances ranging from 2.28–2.39 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with three NaO6 octahedra, edges with four LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. 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 LiO6 octahedra, corners with four TiO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.07–2.46 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 five NaO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.14–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fourth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form ONaLi3Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form a mixture of distorted corner and edge-sharing ONa2Li2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the seventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form ONa3LiTi2 octahedra that share corners with six ONaLi3Ti2 octahedra and edges with twelve ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eighth O2- site, O2- is bonded to two Na1+, one Li1+, and three Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa2LiTi3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form ONa2Li2Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eleventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the twelfth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourteenth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form ONa3LiTi2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.06–2.19 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Sn–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.34 Å) and one longer (2.43 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.26 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.13 Å) and one longer (2.38 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.25 Å. Both Sn–O bond lengths are 2.30 Å. In the seventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.27 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.15–2.21 Å. There are one shorter (2.18 Å) and one longer (2.22 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.17–2.21 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sn–N bond distances ranging from 2.16–2.19 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to six N3- atoms to form distorted SnN6 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.28 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sn–N bond distances ranging from 2.11–2.25 Å. The Sn–O bond length is 2.39 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 pentagonal pyramids that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. All Sn–N bond lengths are 2.17 Å. There are two shorter (2.14 Å) and one longer (2.30 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.13–2.23 Å. The Sn–O bond length is 2.41 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.22 Å. There are one shorter (2.18 Å) and one longer (2.35 Å) Sn–O bond lengths. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.20 Å) and one longer (2.28 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, and edges with four OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with three OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with three NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, co

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.11 Å) and two longer (2.20 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.23 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.22 Å. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.12 Å) and one longer (2.25 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.18 Å. In the eighth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.15–2.27 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.20 Å. There are one shorter (2.26 Å) and one longer (2.29 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. The Hf–O bond length is 2.24 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Hf–N bond distances ranging from 2.14–2.22 Å. The Hf–O bond length is 2.22 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NH

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.35 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the seventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.69 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 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 four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.08 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 four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.24 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four LiO5 trigonal bipyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four LiO5 trigonal bipyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi3Mn2 trigonal bipyramid, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi3Mn2 trigonal bipyramid, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.25+ atoms. In the twelfth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Se6N by Materials Project

La5NSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.37 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.88–3.39 Å. In the third La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.29 Å. There are a spread of La–Se bond distances ranging from 2.99–3.19 Å. In the fourth La3+ site, La3+ is bonded to one N3- and five Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5N octahedra. The corner-sharing octahedral tilt angles are 1°. The La–N bond length is 2.28 Å. There are a spread of La–Se bond distances ranging from 3.01–3.17 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.14–3.37 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.15–3.33 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.36 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.44 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.41 Å. There are a spread of La–Se bond distances ranging from 3.04–3.27 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.42 Å. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.33 Å. There are a spread of La–Se bond distances ranging from 2.96–3.20 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five Se2- atoms. The La–N bond length is 2.32 Å. There are a spread of La–Se bond distances ranging from 2.95–3.22 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.50 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.00–3.27 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.59 Å. In the sixteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.97–3.65 Å. In the seventeenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and seven Se2- atoms. The La–N bond length is 2.34 Å. There are a spread of La–Se bond distances ranging from 3.06–3.42 Å. In the eighteenth La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and six Se2- atoms. The La–N bond length is 2.30 Å. There are a spread of La–Se bond distances ranging from 3.08–3.44 Å. In the nineteenth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.99–3.23 Å. In the twentieth La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.92–3.42 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share an edgeedge with one SeLa6 octahedra, an edgeedge with one SeLa5 square pyramid, and an edgeedge with one NLa4 tetrahedra. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, a cornercorner with one SeLa5 trigonal bipyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–71°. In the fourth N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, an edgeedge with one SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fifth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with two equivalent SeLa5 square pyramids, a cornercorner with one NLa4 tetrahedra, corners with two equivalent SeLa5 trigonal bipyramids, an edgeedge with one SeLa6 octahedra, and an edgeedge with one SeLa5 square pyramid. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with three NLa4 tetrahedra, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to six La3+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the thirteenth Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 square pyramids. In the fourteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share a cornercorner with one SeLa6 octahedra, a cornercorner with one SeLa5 square pyramid, and edges with three SeLa5 square pyramids. The corner-sharing octahedral tilt angles are 43°. In the fifteenth Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 square pyramids that share a cornercorner with one SeLa6 octahedra, corners with two equivalent SeLa5 square pyramids, corners with two equivalent SeLa5 trigonal bipyramids, and edges with two SeLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the twenty-first Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two equivalent NLa4 tetrahedra, a cornercorner with one SeLa5 trigonal bipyramid, and edges with two NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the twenty-second Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two SeLa5 square pyramids, corners with two equivalent NLa4 tetrahedra, edges with two NLa4 tetrahedra, and an edgeedge with one SeLa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the twenty-third Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2V5O12 by Materials Project

Li3Ti2V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.09–2.29 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 TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.25 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 VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.45 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 TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.01–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the seventh 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 VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. There are fifteen inequivalent V+2.60+ sites. In the first V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the second V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the third V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the fourth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the fifth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the sixth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.97–2.20 Å. In the seventh V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the eighth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.14–2.21 Å. In the ninth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.14–2.22 Å. In the tenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 2.14–2.20 Å. In the eleventh V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 1.96–2.20 Å. In the twelfth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of V–O bond distances ranging from 2.06–2.14 Å. In the thirteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of V–O bond distances ranging from 1.95–2.20 Å. In the fourteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of V–O bond distances ranging from 2.09–2.15 Å. In the fifteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two L

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg30O31 by Materials Project

CsMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.49 Å) and five longer (2.50 Å) Cs–O bond lengths. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.87–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.88–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 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 1.88–2.26 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 five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and two longer (2.23 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.22 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 HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 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 CsO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mg–O bond distances ranging from 2.17–2.22 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 2.17–2.20 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 five MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 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, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 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 CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.12–2.27 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 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 five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.14–2.27 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.26 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, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.09–2.14 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 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 six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. 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 OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce18C18Cl11 by Materials Project

Ce18C18Cl11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ce+3.06+ sites. In the first Ce+3.06+ site, Ce+3.06+ is bonded to five C+2.44- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.33–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the second Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.20 Å. In the third Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.17 Å. In the fourth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.30–2.88 Å. There are a spread of Ce–Cl bond distances ranging from 3.09–3.24 Å. In the fifth Ce+3.06+ site, Ce+3.06+ is bonded in a 9-coordinate geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.30 Å. In the sixth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.23 Å. In the seventh Ce+3.06+ site, Ce+3.06+ is bonded in a distorted q4 geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.56–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.25 Å. In the eighth Ce+3.06+ site, Ce+3.06+ is bonded in a 2-coordinate geometry to four C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.04–3.41 Å. In the ninth Ce+3.06+ site, Ce+3.06+ is bonded in a 6-coordinate geometry to four C+2.44- and two Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are one shorter (3.02 Å) and one longer (3.21 Å) Ce–Cl bond lengths. There are nine inequivalent C+2.44- sites. In the first C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the second C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the third C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. The C–C bond length is 1.39 Å. In the fourth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the fifth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the sixth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the seventh C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the eighth C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the ninth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.06+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms.

36 MATERIALS SCIENCE↗