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DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.10 Å. There are a spread of Li–F bond distances ranging from 1.91–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.90–2.53 Å. The Li–F bond length is 2.40 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are two shorter (2.15 Å) and one longer (2.35 Å) Li–O bond lengths. There are one shorter (1.94 Å) and two longer (2.13 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO4F2 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.14–2.26 Å. There are two shorter (2.02 Å) and one longer (2.18 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with six LiO5F octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. The Li–F bond length is 2.21 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. Both Li–F bond lengths are 2.16 Å. In the seventh Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO4F2 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are one shorter (2.21 Å) and one longer (2.22 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Li–O bond distances ranging from 2.24–2.29 Å. There are one shorter (1.95 Å) and two longer (2.10 Å) Li–F bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.66 Å. Both Li–F bond lengths are 2.21 Å. In the tenth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are one shorter (2.13 Å) and two longer (2.29 Å) Li–O bond lengths. There are two shorter (1.99 Å) and one longer (2.25 Å) Li–F bond lengths. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with four LiO5F octahedra, an edgeedge with one LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of V–O bond distances ranging from 1.98–2.07 Å. The V–F bond length is 2.24 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of V–O bond distances ranging from 1.97–2.00 Å. Both V–F bond lengths are 2.19 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with three LiO5F octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of V–O bond distances ranging from 2.02–2.15 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with two FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with three OLi3V3 octahedra, an edgeedge with one FLi6 octahedra, and edges with eleven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi6 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with four FLi3V3 octahedra, edges with four FLi6 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with three OLi6 octahedra, edges with two equivalent FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. In the tenth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with five OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with four OLi3V3 octahedra, edges with three OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. In the fourth F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with three OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with five OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11Tl9O24 by Materials Project

Ca11Tl9O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO6 octahedra, corners with four TlO6 octahedra, edges with three CaO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–72°. There are a spread of Ca–O bond distances ranging from 2.45–2.64 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.73 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TlO6 octahedra, corners with three CaO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. In the fifth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the seventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, edges with three equivalent CaO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TlO6 octahedra, corners with three CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Ca–O bond distances ranging from 2.37–2.44 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.80 Å. In the eleventh Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.76 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two CaO6 octahedra, corners with three TlO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, edges with four TlO6 octahedra, and edges with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.64 Å. In the second Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with four CaO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tl–O bond distances ranging from 2.16–2.52 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are a spread of Tl–O bond distances ranging from 2.28–2.52 Å. In the fourth Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with three CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tl–O bond distances ranging from 2.16–2.51 Å. In the fifth Tl site, Tl is bonded to six O atoms to form distorted TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four TlO6 octahedra, edges with three TlO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded to two Ca and four equivalent Tl atoms to form OCa2Tl4 octahedra that share corners with four OCa2Tl4 octahedra, corners with four equivalent OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, and edges with eight OCa4Tl square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the second O site, O is bonded to four Ca and two equivalent Tl atoms to form OCa4Tl2 octahedra that share corners with four equivalent OCa4Tl square pyramids, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with six OCa4Tl2 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with four OCa2Tl2 tetrahedra. In the third O site, O is bonded to two Ca and two equivalent Tl atoms to form distorted OCa2Tl2 tetrahedra that share corners with four OCaTl5 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, and edges with three OCa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fourth O site, O is bonded to two Ca and two equivalent Tl atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, and edges with three OCa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the fifth O site, O is bonded to four Ca and one Tl atom to form OCa4Tl square pyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and edges with two OCa3Tl2 trigonal bipyramids. In the sixth O site, O is bonded to three Ca and two Tl atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with three OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with four OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with two OCa2Tl4 octahedra, edges with two OCa4Tl square pyramids, and edges with three OCa3Tl2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–41°. In the seventh O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with four OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eighth O site, O is bonded to one Ca and five Tl atoms to form OCaTl5 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with four OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O is bonded to four Ca and one Tl atom to form OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with five OCa4Tl2 octahedra, edges with three OCa4Tl square pyramids, and an edgeedge with one OCa3Tl2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the tenth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with two OCa2Tl2 tetrahedra, corners with five OCa4Tl trigonal bipyramids, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with two OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the eleventh O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa4Tl2 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCaTl3 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the twelfth O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa4Tl2 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with three OCa4Tl2 octahedra, corners with four OCa4Tl square pyramids, corners with four OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with two OCa2Tl4 octahedra, edges with two OCa4Tl square pyramids, and edges with three OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–43°. In the fourteenth O site, O is bonded to three Ca and two Tl atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, an edgeedge with one OCa4Tl square pyramid, and edges with four OCa3Tl2 trigonal bipyramids. In the fifteenth O site, O is bonded to two Ca and two equivalent Tl atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl4 octahedra, corners with two equivalent OCa4Tl square pyramids, corners with two equivalent OCaTl3 tetrahedra, corners with six OCa3Tl2 trigonal bipyramids, and edges with three OCa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the sixteenth O site, O is bonded to one Ca and three Tl atoms to form distorted OCaTl3 tetrahedra that share corners with four OCaTl5 octahedra, corners with two equivalent OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10V10O29 by Materials Project

Ba10V10O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.84–3.15 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ba–O bond distances ranging from 2.84–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.88–3.08 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.87–3.05 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–O bond distances ranging from 2.83–3.15 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ba–O bond distances ranging from 2.87–3.13 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. There are twenty inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the third V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.82–2.08 Å. In the sixth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the seventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the eighth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.24 Å. In the ninth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. In the tenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. In the eleventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. In the twelfth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the thirteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the fourteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 1.99–2.23 Å. In the fifteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the sixteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the seventeenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li6Ti19O44 by Materials Project

Li6Ba4Ti19O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the fifth 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 1.85–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ba–O bond distances ranging from 2.81–3.08 Å. There are nineteen inequivalent Ti+3.89+ sites. In the first Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the second Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the third Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the fourth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the fifth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the sixth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with two TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the seventh Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the eighth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the ninth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the eleventh Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the twelfth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the thirteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the fifteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the sixteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the seventeenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.85–2.22 Å. In the eighteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the nineteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with seven TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Ti–O bond distances ranging from 1.81–2.23 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti+3.89+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.89+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti+3.89+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti+3.89+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti+3.89+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ba2+, and two Ti+3.89+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.89+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.89+ atoms to form distorted edge-sharing OLi2Ti3 square pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and three Ti+3.89+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti+3.89+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti+3.89+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ti+3.89+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.77 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with six OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra and edges with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–64°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra and faces with five OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–59°. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-seventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the twenty-eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Bi5O14 by Materials Project

Na8Bi5O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three NaO6 octahedra, edges with three BiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with four NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Na–O bond distances ranging from 2.45–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three BiO6 octahedra, edges with two BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.33–2.74 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two equivalent BiO6 octahedra, edges with three BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.42–2.77 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with three BiO6 octahedra, edges with three BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two BiO6 octahedra, edges with four BiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two BiO6 octahedra, corners with four NaO6 octahedra, edges with three BiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Na–O bond distances ranging from 2.46–2.67 Å. There are five inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four NaO6 octahedra, edges with three BiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Bi–O bond distances ranging from 2.02–2.31 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four NaO6 octahedra, edges with three BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Bi–O bond distances ranging from 2.07–2.68 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.89 Å. In the fourth Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three NaO6 octahedra, edges with four BiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Bi–O bond distances ranging from 2.07–2.32 Å. In the fifth Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two BiO6 octahedra, corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Bi4+ atom. In the second O2- site, O2- is bonded to four Na1+ and two Bi4+ atoms to form distorted ONa4Bi2 octahedra that share corners with four ONa5Bi octahedra, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with five OBi6 octahedra, edges with four ONa3Bi2 square pyramids, and edges with two equivalent ONa3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–19°. In the third O2- site, O2- is bonded to four Na1+ and two Bi4+ atoms to form distorted ONa4Bi2 octahedra that share corners with two ONa4Bi2 octahedra, corners with three ONa3Bi2 square pyramids, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with eight OBi6 octahedra, an edgeedge with one ONa4Bi square pyramid, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–12°. In the fourth O2- site, O2- is bonded to four Na1+ and two Bi4+ atoms to form distorted ONa4Bi2 octahedra that share corners with four ONa5Bi octahedra, corners with two ONa3Bi2 square pyramids, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with six OBi6 octahedra, edges with three ONa2Bi3 square pyramids, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–20°. In the fifth O2- site, O2- is bonded to four Na1+ and one Bi4+ atom to form ONa4Bi square pyramids that share corners with four OBi6 octahedra, a cornercorner with one ONa3Bi2 square pyramid, corners with three ONa3Bi2 trigonal bipyramids, edges with seven ONa5Bi octahedra, and an edgeedge with one ONa4Bi square pyramid. The corner-sharing octahedra tilt angles range from 4–11°. In the sixth O2- site, O2- is bonded to three Na1+ and two Bi4+ atoms to form ONa3Bi2 trigonal bipyramids that share corners with three ONa5Bi octahedra, corners with four ONa3Bi2 square pyramids, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with five OBi6 octahedra, an edgeedge with one ONa3Bi2 square pyramid, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–37°. In the seventh O2- site, O2- is bonded to three Na1+ and two Bi4+ atoms to form distorted ONa3Bi2 trigonal bipyramids that share corners with five OBi6 octahedra, corners with three ONa3Bi2 square pyramids, edges with six OBi6 octahedra, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–36°. In the eighth O2- site, O2- is bonded to six Bi4+ atoms to form distorted OBi6 octahedra that share corners with three ONa5Bi octahedra, a cornercorner with one ONa4Bi square pyramid, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with seven OBi6 octahedra, edges with three ONa3Bi2 square pyramids, and edges with two ONa3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the ninth O2- site, O2- is bonded to five Na1+ and one Bi4+ atom to form ONa5Bi octahedra that share corners with five OBi6 octahedra, a cornercorner with one ONa2Bi3 square pyramid, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with seven ONa5Bi octahedra, edges with two ONa3Bi2 square pyramids, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–12°. In the tenth O2- site, O2- is bonded to three Na1+ and two Bi4+ atoms to form distorted ONa3Bi2 square pyramids that share corners with three ONa4Bi2 octahedra, corners with three ONa3Bi2 square pyramids, corners with two ONa3Bi2 trigonal bipyramids, edges with seven OBi6 octahedra, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–20°. In the eleventh O2- site, O2- is bonded to five Na1+ and one Bi4+ atom to form ONa5Bi octahedra that share corners with two OBi6 octahedra, corners with two ONa2Bi3 square pyramids, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with eight ONa5Bi octahedra, edges with three ONa3Bi2 square pyramids, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to two equivalent Na1+ and three Bi4+ atoms to form distorted ONa2Bi3 square pyramids that share corners with six ONa5Bi octahedra, a cornercorner with one ONa3Bi2 square pyramid, corners with two ONa3Bi2 trigonal bipyramids, edges with seven OBi6 octahedra, and an edgeedge with one ONa2Bi3 square pyramid. The corner-sharing octahedra tilt angles range from 3–91°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Bi4+ atoms to form distorted ONa3Bi3 octahedra that share corners with two ONa3Bi3 octahedra, corners with two ONa2Bi3 square pyramids, corners with two ONa3Bi2 trigonal bipyramids, edges with nine OBi6 octahedra, edges with two ONa3Bi2 square pyramids, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–20°. In the fourteenth O2- site, O2- is bonded to four Na1+ and two Bi4+ atoms to form ONa4Bi2 octahedra that share corners with four OBi6 octahedra, corners with two ONa3Bi2 square pyramids, edges with seven OBi6 octahedra, edges with three ONa3Bi2 square pyramids, and edges with two equivalent ONa3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnF5 by Materials Project

Li3MnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.62 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with six LiF6 octahedra, edges with two MnF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Li–F bond distances ranging from 1.95–2.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the eleventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Li–F bond distances ranging from 1.99–2.19 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Li–F bond distances ranging from 1.90–2.27 Å. In the sixteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Li–F bond distances ranging from 1.96–2.25 Å. In the seventeenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with three LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.97–2.18 Å. In the eighteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.94–2.24 Å. In the nineteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Li–F bond distances ranging from 1.95–2.19 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.38 Å. In the twenty-first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Li–F bond distances ranging from 1.96–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–F bond distances ranging from 1.92–2.36 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.50 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Li–F bond distances ranging from 1.98–2.34 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, and edges with four LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with two LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Mn–F bond distances ranging from 2.09–2.25 Å. In the fifth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mn–F bond distances ranging from 2.07–2.22 Å. In the sixth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Mn–F bond distances ranging from 2.07–2.25 Å. In the seventh Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the eighth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.18 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with four FLi3Mn2 trigonal bipyramids, corners with two FLi3Mn trigonal pyramids, and edges with three FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three Li1+ and two Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with three FLi4Mn trigonal bipyramids, edges with five FLi4Mn trigonal bipyramids, and an edgeedge with one FLi3Mn trigonal pyramid. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form distorted FLi4Mn trigonal bipyramids that share corners with three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30CO32 by Materials Project

LiMg30CO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.20 Å) Li–O bond lengths. There are eight 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 LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent CO6 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 2.04–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.14 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.21 Å) Mg–O bond lengths. 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 LiO6 octahedra, an edgeedge with one CO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.11 Å) and four longer (2.13 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.13 Å. C3+ is bonded to six O2- atoms to form CO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.03 Å) C–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to five Mg2+ and one C3+ atom to form a mixture of corner and edge-sharing OMg5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to five Mg2+ and one C3+ atom to form OMg5C octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 2.25 Å. In the seventh O2- site, O2- is bonded to five Mg2+ and one C3+ atom to form OMg5C octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5C octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.15 Å. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5C octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.13 Å. In the eleventh O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5C octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.04 Å) and two longer (2.10 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to five Mg2+ and one C3+ atom to form OMg5C octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.11 Å. In the thirteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.04 Å) and four longer (2.10 Å) O–Mg bond lengths. In the fourteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.10 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fifteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5C octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlCoO32 by Materials Project

Mg30CoAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight 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 AlO6 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 2.09–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CoO6 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 2.04–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. 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 CoO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. Co1+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.21 Å) and two longer (2.37 Å) Co–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (2.02 Å) Al–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.16 Å) and one longer (2.23 Å) O–Mg bond lengths. In the second O2- site, O2- is bonded to five Mg2+ and one Co1+ atom to form OMg5Co octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.14 Å. 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 0–3°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Co1+ atom to form OMg5Co octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.10 Å) and two longer (2.11 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. 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 OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to four equivalent Mg2+, one Co1+, and one Al3+ atom to form distorted OMg4AlCo octahedra that share corners with six OMg4AlCo octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4AlCo octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4AlCo octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the twelfth 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 0–2°. In the thirteenth O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth 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 0–3°. The O–Mg bond length is 2.11 Å. In the fifteenth 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 0–3°. There are a spread of O–Mg bond distances ranging from 2.11–2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaHfMg30O32 by Materials Project

Mg30LaHfO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight 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 LaO6 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 1.99–2.23 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 2.15–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.15 Å) and two longer (2.20 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LaO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.07–2.28 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.16–2.19 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 LaO6 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 2.10–2.26 Å. In the eighth 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 2–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 Å. La is bonded to six O atoms to form LaO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.30 Å) and four longer (2.36 Å) La–O bond lengths. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.19 Å) Hf–O bond lengths. There are fifteen inequivalent O sites. In the first O site, O is bonded to five Mg and one La atom to form OLaMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OLaMg5 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third 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°. Both O–Mg bond lengths are 2.19 Å. In the fourth 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 0–2°. Both O–Mg bond lengths are 2.19 Å. In the fifth O site, O is bonded to five Mg and one La atom to form a mixture of edge and corner-sharing OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 1.99–2.26 Å. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and two longer (2.19 Å) O–Mg bond lengths. 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 0–2°. There are two shorter (2.12 Å) and two longer (2.19 Å) O–Mg bond lengths. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O site, O is bonded to four equivalent Mg, one La, and one Hf atom to form OLaHfMg4 octahedra that share corners with six OLaHfMg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLaHfMg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLaHfMg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.07 Å) and two longer (2.19 Å) O–Mg bond lengths. In the twelfth 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 thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.21 Å. In the fourteenth 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 0–2°. The O–Mg bond length is 2.18 Å. In the fifteenth 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°. There are a spread of O–Mg bond distances ranging from 2.10–2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30CoO32 by Materials Project

NaMg30CoO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.31 Å) Na–O bond lengths. There are eight 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 CoO6 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 2.08–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 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 2.03–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.14 Å) Mg–O bond lengths. 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 NaO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.12 Å) and four longer (2.14 Å) Mg–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (2.03 Å) Co–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Co3+ atom to form OMg5Co octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.15 Å) and one longer (2.23 Å) O–Mg bond lengths. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Co octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.14 Å. 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 0–4°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Co octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.11 Å) and two longer (2.12 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. 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 0–4°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to one Na1+, four equivalent Mg2+, and one Co3+ atom to form ONaMg4Co octahedra that share corners with six ONaMg4Co octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg4Co octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg4Co octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the twelfth 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 0–2°. In the thirteenth O2- site, O2- is bonded to five Mg2+ and one Co3+ atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth 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 0–3°. The O–Mg bond length is 2.11 Å. In the fifteenth 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 0–3°. There are a spread of O–Mg bond distances ranging from 2.11–2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er20Cu6(Pb3S14)3 by Materials Project

Er20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Er–S bond distances ranging from 2.66–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. There are a spread of Er–S bond distances ranging from 2.67–2.82 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Er–S bond distances ranging from 2.62–2.82 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Er–S bond distances ranging from 2.62–2.81 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Er–S bond distances ranging from 2.68–2.78 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–40°. There are a spread of Er–S bond distances ranging from 2.69–2.79 Å. In the eighth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. In the ninth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Er–S bond distances ranging from 2.69–2.76 Å. In the tenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. In the eleventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–39°. There are a spread of Er–S bond distances ranging from 2.70–2.75 Å. In the twelfth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Er–S bond distances ranging from 2.69–2.78 Å. In the thirteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Er–S bond distances ranging from 2.65–2.74 Å. In the fourteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Er–S bond distances ranging from 2.67–2.81 Å. In the fifteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the sixteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Er–S bond distances ranging from 2.63–2.79 Å. In the seventeenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the eighteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. In the nineteenth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.61–3.22 Å. In the twentieth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 22–71°. There are a spread of Er–S bond distances ranging from 2.61–3.18 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.31 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.51 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.40 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.21 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the thirteenth S2- site, S2- is b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six 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 MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Co–O bond distances ranging from 2.10–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.10–2.24 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are three shorter (2.10 Å) and three longer (2.23 Å) Co–O bond lengths. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaMg30O32 by Materials Project

NaMg30LaO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.29 Å) Na–O bond lengths. There are eight 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 LaO6 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 1.99–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 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 2.02–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.17 Å) Mg–O bond lengths. 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 NaO6 octahedra, an edgeedge with one LaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- 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 2.15–2.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are four shorter (2.16 Å) and two longer (2.18 Å) Mg–O bond lengths. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.32 Å) La–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one La3+ atom to form OLaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OLaMg5 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third 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 0–2°. Both O–Mg bond lengths are 2.18 Å. 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 0–4°. In the fifth O2- site, O2- is bonded to five Mg2+ and one La3+ atom to form a mixture of edge and corner-sharing OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 1.99–2.26 Å. In the sixth 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 octahedra tilt angles range from 0–5°. There are two shorter (2.08 Å) and two longer (2.16 Å) O–Mg bond lengths. 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 OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.09 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O2- site, O2- is bonded to one Na1+, four equivalent Mg2+, and one La3+ atom to form ONaLaMg4 octahedra that share corners with six ONaLaMg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to one Na1+, four equivalent Mg2+, and one La3+ atom to form ONaLaMg4 octahedra that share corners with six ONaLaMg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All O–Mg bond lengths are 2.21 Å. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaLaMg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaLaMg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.10 Å) and two longer (2.16 Å) O–Mg bond lengths. In the thirteenth 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 0–1°. In the fourteenth 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 0–2°. The O–Mg bond length is 2.19 Å. In the fifteenth 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 0–2°. There are a spread of O–Mg bond distances ranging from 2.09–2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlNiO32 by Materials Project

Mg30NiAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight 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 AlO6 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 2.11–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NiO6 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 2.07–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. 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 NiO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- 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 2.11–2.15 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.10 Å) and four longer (2.14 Å) Mg–O bond lengths. Ni1+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.43 Å) Ni–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.04 Å) Al–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.17 Å) and one longer (2.20 Å) O–Mg bond lengths. In the second O2- site, O2- is bonded to five Mg2+ and one Ni1+ atom to form OMg5Ni octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.15 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Ni1+ atom to form OMg5Ni octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.10 Å) and two longer (2.11 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. 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 OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the ninth O2- site, O2- is bonded to four equivalent Mg2+, one Ni1+, and one Al3+ atom to form distorted OMg4AlNi octahedra that share corners with six OMg4AlNi octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4AlNi octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4AlNi octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.11 Å) and two longer (2.14 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to five Mg2+ and one Al3+ atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.11 Å. In the fifteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.11–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30ZnCrO32 by Materials Project

Mg30CrZnO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight 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 MgO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent ZnO6 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 2.06–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.14 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. 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 CrO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and four longer (2.14 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and four longer (2.14 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.22 Å) Cr–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form OMg5Zn octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and two longer (2.13 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form OMg5Cr octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.06 Å. In the eighth O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form OMg5Cr octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.06–2.15 Å. In the ninth 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 0–1°. 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 0–1°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form OMg5Cr octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.12 Å. In the thirteenth O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form OMg5Cr octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fourteenth 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 0–1°. There are two shorter (2.12 Å) and one longer (2.14 Å) O–Mg bond lengths. In the fifteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CoSiO32 by Materials Project

Mg30CoSiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight 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 MgO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.99–2.40 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.35 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 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 2–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 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 CoO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.28 Å) Co–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.87 Å) and two longer (1.91 Å) Si–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Co atom to form OMg5Co octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 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 OMg6 octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O site, O is bonded to five Mg and one Co atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the sixth O site, O is bonded to five Mg and one Co atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two shorter (2.10 Å) and two longer (2.12 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. The O–Mg bond length is 2.40 Å. In the eighth O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two shorter (2.16 Å) and two longer (2.20 Å) O–Mg bond lengths. In the ninth 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 tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 2.18 Å. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to five Mg and one Co atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (1.99 Å) and two longer (2.12 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to five Mg and one Si atom to form distorted OMg5Si octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. Both O–Mg bond lengths are 2.16 Å. In the fourteenth 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°. There are one shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fifteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.14–2.26 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 two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.93–2.28 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.95–2.21 Å. In the third Co4+ site, Co4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.52 Å. In the fourth Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with five OLi3Mn2Co octahedra, a cornercorner with one OLi3Mn2Co square pyramid, and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with two OLi3Mn2Co octahedra, corners with four equivalent OLi3Mn2Co square pyramids, edges with eight OLi4Co2 octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with five OLi5Co octahedra, a cornercorner with one OLi3Mn2Co square pyramid, and edges with ten OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra, edges with ten OLi3Mn2Co octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn2+, and two equivalent Co4+ atoms. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co square pyramids that share corners with six OLi3Mn2Co octahedra, edges with eight OLi4Co2 octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with ten OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with two OLi4Co2 octahedra, edges with eight OLi5Co octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with five OLi3Co3 octahedra, edges with ten OLi3Mn2Co octahedra, and edges with two equivalent OLi3Mn2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗