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DOE OSTI2020

Materials Data on Li21(CoO4)4 by Materials Project

Li21(CoO4)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twenty-one inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.30 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.07 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. There are four inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with nine LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the third Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with eleven LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Co+2.75+ atom to form distorted OLi5Co octahedra that share a cornercorner with one OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, a cornercorner with one OLi4Co trigonal bipyramid, an edgeedge with one OLi5Co octahedra, an edgeedge with one OLi6Co pentagonal bipyramid, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. In the second O2- site, O2- is bonded to four Li1+ and one Co+2.75+ atom to form OLi4Co trigonal bipyramids that share corners with three OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, corners with two equivalent OLi4Co square pyramids, and edges with two OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 55–69°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co+2.75+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Co+2.75+ atom to form OLi5Co octahedra that share a cornercorner with one OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, an edgeedge with one OLi5Co octahedra, edges with two OLi6Co pentagonal bipyramids, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co+2.75+ atom. In the sixth O2- site, O2- is bonded to five Li1+ and one Co+2.75+ atom to form distorted OLi5Co octahedra that share corners with two equivalent OLi4Co square pyramids, a cornercorner with one OLi4Co trigonal bipyramid, and an edgeedge with one OLi6Co pentagonal bipyramid. In the seventh O2- site, O2- is bonded to six Li1+ and one Co+2.75+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi5Co octahedra, edges with two OLi5Co octahedra, and edges with three OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co+2.75+ atom. In the ninth O2- site, O2- is bonded to six Li1+ and one Co+2.75+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi5Co octahedra, an edgeedge with one OLi5Co octahedra, and edges with four OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co+2.75+ atom. In the eleventh O2- site, O2- is bonded to six Li1+ and one Co+2.75+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi5Co octahedra, a cornercorner with one OLi4Co trigonal bipyramid, an edgeedge with one OLi5Co octahedra, and edges with three OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. In the twe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5Cr2O12 by Materials Project

Li4Cr2Mn5O12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.02–2.34 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 CrO6 octahedra, corners with three MnO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.28 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 CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with two OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 8–11°. In the fifth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with six OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with six OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with seven OLi2Mn3Cr octahedra, and edges with five OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with six OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with seven OLi2Mn3Cr octahedra, and edges with five OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with six OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLi2Mn2Cr square pyramids, edges with five OLi2Mn3Cr octahedra, and edges with three OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the twelfth O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLi2Mn2Cr square pyramids, edges with five OLi3Mn2Cr octahedra, and edges with three OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11(FeN5)2 by Materials Project

Ca11(FeN5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.27–2.89 Å. In the third Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.30–3.03 Å. In the seventh Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three N+2.80- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Fe–N bond length. In the second Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three N+2.80- atoms. There is two shorter (1.72 Å) and one longer (1.74 Å) Fe–N bond length. There are six inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to six Ca2+ and one Fe3+ atom. In the second N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to five Ca2+ and one Fe3+ atom. In the third N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to five Ca2+ and one Fe3+ atom. In the fourth N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to six Ca2+ and one Fe3+ atom. In the fifth N+2.80- site, N+2.80- is bonded to six Ca2+ atoms to form edge-sharing NCa6 octahedra. In the sixth N+2.80- site, N+2.80- is bonded to five Ca2+ atoms to form a mixture of corner and edge-sharing NCa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.18 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six FeO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Zn–O bond distances ranging from 2.09–2.28 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six FeO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Zn–O bond distances ranging from 2.09–2.27 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.30 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.30 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with five OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZnFe3 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with five OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZnFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, and edges with four OZn2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with six OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZnFe3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, and edges with four OZn2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with six OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZnFe3 trigonal pyramid. In the ninth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with four OZnFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with four OZnFe3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with four OZnFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with four OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(MnN3)2 by Materials Project

Ca5(MnN3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.54 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.79 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.68 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.63 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–3.00 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.66–1.81 Å. In the second Mn4+ site, Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.71–1.74 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the second N3- site, N3- is bonded to four Ca2+ and one Mn4+ atom to form NCa4Mn square pyramids that share corners with two equivalent NCa4Mn square pyramids, corners with two NCa4Mn trigonal bipyramids, edges with two equivalent NCa5Mn octahedra, and edges with two NCa4Mn trigonal bipyramids. In the third N3- site, N3- is bonded to five Ca2+ and one Mn4+ atom to form NCa5Mn octahedra that share corners with two equivalent NCa5Mn octahedra, edges with two equivalent NCa4Mn square pyramids, and edges with four NCa4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth N3- site, N3- is bonded to four Ca2+ and one Mn4+ atom to form distorted NCa4Mn trigonal bipyramids that share a cornercorner with one NCa4Mn square pyramid, corners with five NCa4Mn trigonal bipyramids, edges with two equivalent NCa5Mn octahedra, and an edgeedge with one NCa4Mn square pyramid. In the fifth N3- site, N3- is bonded to four Ca2+ and one Mn4+ atom to form distorted NCa4Mn trigonal bipyramids that share a cornercorner with one NCa4Mn square pyramid, corners with five NCa4Mn trigonal bipyramids, edges with two equivalent NCa5Mn octahedra, and an edgeedge with one NCa4Mn square pyramid. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)2 by Materials Project

Ca(NiO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Ca–O bond distances ranging from 2.36–2.39 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Ca–O bond distances ranging from 2.35–2.39 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. There are eight inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.88–2.13 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.88–2.11 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.88–2.13 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.88–2.12 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.90–2.16 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.91–2.16 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. In the eighth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.91–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with five OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with five OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, and edges with four OCa2Ni3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, and edges with four OCa2Ni3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with two OCaNi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with two OCaNi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with two OCaNi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with two OCaNi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCoO2 by Materials Project

CoZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four CoO5 trigonal bipyramids, corners with two equivalent CoO4 trigonal pyramids, and corners with four ZnO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.95–2.08 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one ZnO4 trigonal pyramid, corners with four CoO4 trigonal pyramids, edges with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.06–2.16 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one ZnO4 trigonal pyramid, corners with four CoO4 trigonal pyramids, edges with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.06–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four CoO5 trigonal bipyramids, corners with two equivalent CoO4 trigonal pyramids, and corners with four ZnO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.95–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one CoO5 trigonal bipyramid, corners with two equivalent ZnO4 trigonal pyramids, corners with four CoO4 trigonal pyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one CoO5 trigonal bipyramid, corners with two equivalent ZnO4 trigonal pyramids, corners with four CoO4 trigonal pyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co2+ and one Zn2+ atom to form distorted OZnCo3 tetrahedra that share corners with two equivalent OZnCo3 tetrahedra, corners with four OZn2Co3 trigonal bipyramids, corners with five OZn3Co trigonal pyramids, and an edgeedge with one OZn2Co2 trigonal pyramid. In the second O2- site, O2- is bonded to three Co2+ and two equivalent Zn2+ atoms to form distorted OZn2Co3 trigonal bipyramids that share corners with four OZnCo3 tetrahedra, corners with five OZn3Co trigonal pyramids, edges with two equivalent OZn2Co3 trigonal bipyramids, and edges with two OZn3Co trigonal pyramids. In the third O2- site, O2- is bonded to three Co2+ and two equivalent Zn2+ atoms to form distorted OZn2Co3 trigonal bipyramids that share corners with four OZnCo3 tetrahedra, corners with five OZn2Co2 trigonal pyramids, edges with two equivalent OZn2Co3 trigonal bipyramids, and edges with two OZn2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Co2+ and one Zn2+ atom to form distorted OZnCo3 tetrahedra that share corners with two equivalent OZnCo3 tetrahedra, corners with four OZn2Co3 trigonal bipyramids, corners with five OZn3Co trigonal pyramids, and an edgeedge with one OZn2Co2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Co2+ and three Zn2+ atoms to form distorted OZn3Co trigonal pyramids that share corners with four OZnCo3 tetrahedra, a cornercorner with one OZn2Co3 trigonal bipyramid, corners with five OZn3Co trigonal pyramids, and an edgeedge with one OZn2Co3 trigonal bipyramid. In the sixth O2- site, O2- is bonded to two equivalent Co2+ and two Zn2+ atoms to form distorted OZn2Co2 trigonal pyramids that share a cornercorner with one OZnCo3 tetrahedra, corners with four OZn2Co3 trigonal bipyramids, corners with five OZn3Co trigonal pyramids, an edgeedge with one OZnCo3 tetrahedra, and an edgeedge with one OZn2Co3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to one Co2+ and three Zn2+ atoms to form distorted OZn3Co trigonal pyramids that share corners with four OZnCo3 tetrahedra, a cornercorner with one OZn2Co3 trigonal bipyramid, corners with five OZn2Co2 trigonal pyramids, and an edgeedge with one OZn2Co3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two equivalent Co2+ and two Zn2+ atoms to form distorted OZn2Co2 trigonal pyramids that share a cornercorner with one OZnCo3 tetrahedra, corners with four OZn2Co3 trigonal bipyramids, corners with five OZn3Co trigonal pyramids, an edgeedge with one OZnCo3 tetrahedra, and an edgeedge with one OZn2Co3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(AgO2)2 by Materials Project

Mg(AgO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.03 Å) and two longer (2.08 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AgO4 tetrahedra, and edges with six AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.25 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.21 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Ag–O bond distances ranging from 2.18–2.24 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three MgO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.26 Å. In the fifth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are one shorter (2.10 Å) and three longer (2.20 Å) Ag–O bond lengths. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ag–O bond distances ranging from 2.17–2.20 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.15 Å. In the eighth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ag–O bond distances ranging from 2.13–2.18 Å. In the ninth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three MgO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.05–2.20 Å. In the tenth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are two shorter (2.18 Å) and two longer (2.19 Å) Ag–O bond lengths. In the eleventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.12–2.25 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are one shorter (2.13 Å) and three longer (2.21 Å) Ag–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ag3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ag3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded to four Ag3+ atoms to form a mixture of distorted edge and corner-sharing OAg4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ag3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 tetrahedra that share a cornercorner with one OMgAg3 tetrahedra, corners with two OMgAg3 trigonal pyramids, edges with two OMgAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 tetrahedra that share corners with six OMg2Ag2 tetrahedra and corners with six OMgAg3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 tetrahedra that share corners with two equivalent OMgAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, edges with two equivalent OMgAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ag3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Ag3+ atoms to form distorted OMg2Ag2 tetrahedra that share corners with seven OMg2Ag2 tetrahedra, corners with five OMgAg3 trigonal pyramids, an edgeedge with one OMg2Ag2 tetrahedra, and edges with two OMgAg3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMgAg3 tetrahedra, corners with two OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Ag3+ atoms to form distorted OMg2Ag2 tetrahedra that share corners with five OMgAg3 tetrahedra, corners with three OMgAg3 trigonal pyramids, an edgeedge with one OMg2Ag2 tetrahedra, and edges with two OMgAg3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with five OMgAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with seven OMg2Ag2 tetrahedra, corners with five OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Ag3+ atoms to form distorted OMg2Ag2 tetrahedra that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, an edgeedge with one OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Ag3+ atoms to form distorted OMg2Ag2 tetrahedra that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, an edgeedge with one OMg2Ag2 tetrahedra, and edges with two OMgAg3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ag3+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, edges with two equivalent OMg2Ag2 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with six OMgAg3 trigonal pyramids, and edges with two equivalent OMg2Ag2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Ag3+ atoms to form distorted OAg4 trigonal pyramids that share corners with five OMg2Ag2 tetrahedra, corners with two equivalent OMgAg3 trigonal pyramids, edges with two equivalent OMgAg3 tetrahedra, and an edgeedge with one OMgAg3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 tetrahedra that share corners with five OMg2Ag2 tetrahedra, corners with two OMgAg3 trigonal pyramids, an edgeedge with one OMgAg3 tetrahedra, and edges with two OAg4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Ag3+ atoms to form distorted OMgAg3 trigonal pyramids that share corners with six OMg2Ag2 tetrahedra, corners with three OMgAg3 trigonal pyramids, edges with two equivalent OMgAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.25 Å. In the second Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ag–O bond distances ranging from 2.18–2.27 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent AgO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.29 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.28 Å. In the fifth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four ZnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.14 Å) Ag–O bond lengths. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ag–O bond distances ranging from 2.15–2.22 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.15 Å. In the eighth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.19 Å. In the ninth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ag–O bond distances ranging from 2.11–2.19 Å. In the tenth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.05–2.19 Å. In the eleventh Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Ag–O bond distances ranging from 2.18–2.21 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Ag–O bond distances ranging from 2.12–2.22 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.21 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.23 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, and an edgeedge with one OZn2Ag2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 trigonal pyramids that share corners with five OZnAg3 tetrahedra, corners with three OAg4 trigonal pyramids, and an edgeedge with one OZnAg3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with five OZnAg3 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with five OZnAg3 tetrahedra, corners with three OAg4 trigonal pyramids, and edges with two OZn2Ag2 tetrahedra. In the eleventh O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, edges with two OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with five OZnAg3 tetrahedra, corners with three OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with five OZnAg3 trigonal pyramids, edges with two OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OAg4 trigonal pyramids, and edges with two OZn2Ag2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ag3+ atoms to form distorted OAg4 trigonal pyramids that share corners with four OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, edges with two OZnAg3 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with four OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZnAg3 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with three OZnAg3 trigonal pyramids, edges with two OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with four OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZnAg3 tetrahedra, and edges with two OZnAg3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5VMo7O24 by Materials Project

K3Na5VMo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–2.86 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.79–2.87 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.85 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.84 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.92–2.02 Å. There are five inequivalent Mo+5.43+ sites. In the first Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.04–2.07 Å. In the second Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.04 Å. In the third Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.05 Å. In the fourth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fifth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.92–2.03 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.43+ atoms. In the second O2- site, O2- is bonded to one K1+, three Na1+, and two Mo+5.43+ atoms to form distorted OKNa3Mo2 octahedra that share corners with eight OK2Na2Mo2 octahedra and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.43+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V2+, and one Mo+5.43+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.43+ atoms. In the sixth O2- site, O2- is bonded to two K1+, two Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OKNa3Mo2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with three OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, one V2+, and one Mo+5.43+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK2Na2Mo2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. In the ninth O2- site, O2- is bonded to three K1+, one Na1+, and two Mo+5.43+ atoms to form distorted OK3NaMo2 octahedra that share corners with twelve OK2Na2Mo2 octahedra, edges with four equivalent OK3NaMo2 octahedra, and faces with four OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.43+ atoms. In the eleventh O2- site, O2- is bonded to three K1+, one Na1+, and two Mo+5.43+ atoms to form distorted OK3NaMo2 octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with four OK3NaMo2 octahedra, and faces with four OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.43+ atoms. In the thirteenth O2- site, O2- is bonded to three K1+, one Na1+, one V2+, and one Mo+5.43+ atom to form distorted OK3NaVMo octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with four equivalent OK3NaMo2 octahedra, and faces with four OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V2+, and one Mo+5.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg30O31 by Materials Project

RbMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to five O atoms to form RbO5 square pyramids that share corners with two equivalent MgO6 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 4–5°. There are a spread of Rb–O bond distances ranging from 2.40–2.55 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent RbO5 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 1.93–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 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 2.13–2.21 Å. In the third 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 RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.01–2.28 Å. In the fourth 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 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 HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 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 1–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 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 HfO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the twelfth 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 Å. In the thirteenth 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 RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the fourteenth 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 3–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the sixteenth 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 3–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent RbO5 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 2.00–2.15 Å. There are seventeen inequivalent O sites. In the first 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 second O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third 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 0–3°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth 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 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 six Mg atoms to form a mixture of edge and corner-sharing 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 OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. 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 ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O site, O is bonded to one Rb, four Mg, and one Hf atom to form ORbHfMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh 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 0–9°. 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 OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. 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 0–4°. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the 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 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4CoNi3Ge4 by Materials Project

Mn4CoNi3Ge4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to one Co, five Ni, and five Ge atoms. The Mn–Co bond length is 2.77 Å. There are a spread of Mn–Ni bond distances ranging from 2.79–2.87 Å. There are three shorter (2.55 Å) and two longer (2.64 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 5-coordinate geometry to one Co, five Ni, and five Ge atoms. The Mn–Co bond length is 2.83 Å. There are three shorter (2.78 Å) and two longer (2.84 Å) Mn–Ni bond lengths. There are three shorter (2.55 Å) and two longer (2.63 Å) Mn–Ge bond lengths. In the third Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co, four Ni, and five Ge atoms. Both Mn–Co bond lengths are 2.83 Å. There are a spread of Mn–Ni bond distances ranging from 2.78–2.86 Å. There are a spread of Mn–Ge bond distances ranging from 2.53–2.62 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co, four Ni, and five Ge atoms. Both Mn–Co bond lengths are 2.79 Å. There are one shorter (2.78 Å) and three longer (2.84 Å) Mn–Ni bond lengths. There are a spread of Mn–Ge bond distances ranging from 2.52–2.62 Å. Co is bonded to six Mn, two equivalent Ni, and four Ge atoms to form distorted CoMn6Ni2Ge4 cuboctahedra that share edges with two equivalent NiMn6Co2Ge4 cuboctahedra, faces with two equivalent CoMn6Ni2Ge4 cuboctahedra, and faces with two equivalent NiMn6Co2Ge4 cuboctahedra. Both Co–Ni bond lengths are 2.68 Å. There are three shorter (2.32 Å) and one longer (2.37 Å) Co–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.33–2.38 Å. In the second Ni site, Ni is bonded to six Mn, two equivalent Co, and four Ge atoms to form distorted NiMn6Co2Ge4 cuboctahedra that share edges with two equivalent CoMn6Ni2Ge4 cuboctahedra, faces with two equivalent CoMn6Ni2Ge4 cuboctahedra, and faces with two equivalent NiMn6Co2Ge4 cuboctahedra. There are three shorter (2.33 Å) and one longer (2.38 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.39 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, one Co, and three Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, one Co, and three Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, two equivalent Co, and two Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Mn and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTa2(CoO6)2 by Materials Project

Sr3LaTa2(CoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.85 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.91 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.85 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.85 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.97–1.99 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.01 Å) and five longer (2.04 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.10 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.83–2.05 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.04 Å) and one longer (2.11 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Co+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom.

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, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of 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 six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.88–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 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 1.87–2.25 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 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 eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mg–O bond distances ranging from 2.07–2.32 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mg–O bond distances ranging from 2.03–2.62 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with 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 Mg–O bond distances ranging from 2.15–2.21 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are five shorter (2.17 Å) and one longer (2.21 Å) Mg–O bond lengths. 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 0–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.30 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.27 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 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 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 ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.17–2.19 Å. Hf is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Hf–O bond distances ranging from 1.95–2.54 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 corner and edge-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 0–8°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OCsMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. 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 1–5°. In the tenth O site, O is bonded in a 6-coordinate geometry to one Cs, four Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. 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 ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifteenth 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 nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. 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 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2OF5 by Materials Project

Li3Fe2OF5 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 two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent FeO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are one shorter (2.11 Å) and one longer (2.15 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.18–2.20 Å. In the second Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent FeO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are one shorter (2.08 Å) and one longer (2.09 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.07–2.29 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four LiO2F4 octahedra, edges with four LiF6 octahedra, and edges with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–F bond distances ranging from 2.06–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four LiO2F4 octahedra, edges with four LiO2F4 octahedra, and edges with five FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four LiO2F4 octahedra, edges with four LiF6 octahedra, and edges with five FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–F bond distances ranging from 1.97–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent FeO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are one shorter (2.09 Å) and one longer (2.10 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.06–2.31 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, edges with four FeO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.14 Å) and one longer (2.15 Å) Fe–O bond lengths. There are two shorter (2.10 Å) and two longer (2.15 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four FeO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the third Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with four FeO2F4 octahedra, edges with two equivalent FeO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are one shorter (2.06 Å) and one longer (2.09 Å) Fe–O bond lengths. There are two shorter (2.19 Å) and two longer (2.21 Å) Fe–F bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with four FeO2F4 octahedra, edges with two equivalent FeO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are one shorter (2.05 Å) and one longer (2.12 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.18–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi3Fe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi3Fe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with seven FLi3Fe2 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four FLi3Fe2 square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to three Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with seven FLi3Fe2 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four FLi3Fe2 square pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with five FLi3Fe2 square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with five FLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the fifth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with five FLi3Fe2 square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with five FLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the sixth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with five FLi3Fe2 square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with five FLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the seventh F1- site, F1- is bonded in a square co-planar geometry to three Li1+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with seven FLi3Fe2 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four FLi3Fe2 square pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with five FLi3Fe2 square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with five FLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the tenth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with seven FLi3Fe2 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four FLi3Fe2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta13Al23 by Materials Project

Ta13Al23 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are fifteen inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to three Ta and nine Al atoms. There are one shorter (2.86 Å) and two longer (3.16 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.77–3.03 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three Ta and nine Al atoms. There are one shorter (2.82 Å) and two longer (3.05 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.67–3.06 Å. In the third Ta site, Ta is bonded in a 11-coordinate geometry to one Ta and ten Al atoms. The Ta–Ta bond length is 2.88 Å. There are a spread of Ta–Al bond distances ranging from 2.76–3.07 Å. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and ten Al atoms. There are one shorter (2.92 Å) and three longer (3.19 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.63–2.91 Å. In the fifth Ta site, Ta is bonded in a 11-coordinate geometry to four Ta and ten Al atoms. There are one shorter (2.96 Å) and three longer (3.25 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.76–2.92 Å. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to three equivalent Ta and twelve Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.06 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and twelve Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.06 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. There are three shorter (2.99 Å) and nine longer (3.00 Å) Ta–Al bond lengths. In the ninth Ta site, Ta is bonded in a 9-coordinate geometry to two Ta and nine Al atoms. The Ta–Ta bond length is 2.95 Å. There are a spread of Ta–Al bond distances ranging from 2.69–2.89 Å. In the tenth Ta site, Ta is bonded in a 9-coordinate geometry to two Ta and nine Al atoms. The Ta–Ta bond length is 2.98 Å. There are a spread of Ta–Al bond distances ranging from 2.74–2.92 Å. In the eleventh Ta site, Ta is bonded in a 2-coordinate geometry to five Ta and nine Al atoms. There are one shorter (3.07 Å) and one longer (3.29 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.80–3.32 Å. In the twelfth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. The Ta–Ta bond length is 3.09 Å. There are a spread of Ta–Al bond distances ranging from 2.97–3.05 Å. In the thirteenth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. The Ta–Ta bond length is 3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.98–3.00 Å. In the fourteenth Ta site, Ta is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ta–Al bond distances ranging from 2.63–2.82 Å. In the fifteenth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Al atoms. There are nine shorter (3.02 Å) and three longer (3.03 Å) Ta–Al bond lengths. There are twenty-one inequivalent Al sites. In the first Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two AlTa7Al5 cuboctahedra, edges with two equivalent AlTa6Al6 cuboctahedra, and faces with eight AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.53–2.95 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to four Ta and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.04 Å. In the fourth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with five AlTa6Al6 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with eleven AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.46–2.65 Å. In the fifth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with five AlTa6Al6 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with eleven AlTa7Al5 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.70 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with three AlTa7Al5 cuboctahedra, edges with two AlTa7Al5 cuboctahedra, and faces with twelve AlTa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.45–2.68 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.53–3.05 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to six Ta and four Al atoms. There are one shorter (2.49 Å) and two longer (2.55 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.52–3.07 Å. In the tenth Al site, Al is bonded in a 5-coordinate geometry to five Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the eleventh Al site, Al is bonded in a 6-coordinate geometry to five Ta and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.01 Å. In the twelfth Al site, Al is bonded in a 5-coordinate geometry to five Ta and four Al atoms. The Al–Al bond length is 2.88 Å. In the thirteenth Al site, Al is bonded in a 9-coordinate geometry to five Ta and four Al atoms. There are one shorter (2.66 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourteenth Al site, Al is bonded in a 10-coordinate geometry to six Ta and four Al atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to six Ta and four Al atoms. In the sixteenth Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two AlTa7Al5 cuboctahedra, edges with three AlTa6Al6 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.54 Å. In the seventeenth Al site, Al is bonded in a 8-coordinate geometry to two Ta and six Al atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Ta and seven Al atoms. In the nineteenth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are three shorter (2.55 Å) and three longer (2.86 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a 12-coordinate geometry to six Ta and six Al atoms. There are one shorter (2.54 Å) and two longer (2.85 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded to six Ta and six Al atoms to form distorted AlTa6Al6 cuboctahedra that share corners with two equivalent AlTa7Al5 cuboctahedra, edges with two equivalent AlTa6Al6 cuboctahedra, and faces with ten AlTa6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.39 Å) and five longer (2.42 Å) Rb–O bond lengths. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.19 Å) and four longer (2.22 Å) Na–O bond lengths. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.93–2.30 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (1.94 Å) and four longer (2.11 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.89–2.23 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.14–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- 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 1–5°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 1.96–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.16–2.28 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the ninth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn7O16 by Materials Project

Li9Mn7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.04–2.32 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 MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.09–2.30 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 five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.07 Å) and two longer (2.25 Å) Li–O bond lengths. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the third Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the fourth Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗