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DOE OSTI2020

Materials Data on EuY2O4 by Materials Project

EuY2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.58–2.93 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.84 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.86 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.58–2.89 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.25–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.22–2.38 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.25–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of edge and corner-sharing OEu2Y3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 square pyramids. In the seventh O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of edge and corner-sharing OEu2Y3 square pyramids. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 square pyramids. In the fifteenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe5O12 by Materials Project

Li7Fe5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.14 Å) and two longer (2.15 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.35 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are five shorter (2.14 Å) and one longer (2.15 Å) Li–O bond lengths. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All Fe–O bond lengths are 2.04 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is one shorter (1.92 Å) and five longer (1.93 Å) Fe–O bond length. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the tenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the eleventh O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eighteenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the nineteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2HO4 by Materials Project

Mn2O4H crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.12 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn8O16 by Materials Project

KMn8O16 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.94 Å) and four longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.93–2.97 Å. There are sixteen inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the sixth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the seventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the eighth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the ninth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the tenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is three shorter (1.93 Å) and three longer (1.97 Å) Mn–O bond length. In the eleventh Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the thirteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fourteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the sixteenth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHO2 by Materials Project

MnOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.41 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.40 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.37 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.39 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

KMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.64 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.64 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.41–2.65 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMg149 by Materials Project

Mg149Sm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgSmMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sm atom to form MgSmMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.35 Å. The Mg–Sm bond length is 3.27 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SmMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.20 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.20 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one SmMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the thirteenth Mg site, Mg is bonded to eleven Mg and one Sm atom to form MgSmMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgSmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. The Mg–Sm bond length is 3.27 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SmMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgSmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgSmMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SmMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Sm is bonded to twelve Mg atoms to form SmMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15N16 by Materials Project

Mo15N16 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are fifteen inequivalent Mo+3.20+ sites. In the first Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.20 Å. In the second Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.21 Å. In the third Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.16–2.21 Å. In the fourth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.19 Å. In the fifth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mo–N bond distances ranging from 2.11–2.22 Å. In the sixth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mo–N bond distances ranging from 2.09–2.29 Å. In the seventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.22 Å. In the eighth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.08–2.28 Å. In the ninth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.11–2.23 Å. In the tenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.24 Å. In the eleventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.21 Å. In the twelfth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.13–2.22 Å. In the thirteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.23 Å. In the fourteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.22 Å. In the fifteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.19 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with five NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with seven NMo6 pentagonal pyramids. In the second N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the third N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with four NMo5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and an edgeedge with one NMo5 trigonal bipyramid. In the sixth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the ninth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the tenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, a cornercorner with one NMo5 trigonal bipyramid, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids. In the eleventh N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the thirteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fifteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the sixteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2O4 by Materials Project

MgAl2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.93 Å) and one longer (2.01 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is three shorter (1.93 Å) and one longer (1.97 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Mg–O bond lengths are 1.96 Å. In the seventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.98 Å) and one longer (1.99 Å) Mg–O bond length. In the eighth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.95 Å) and three longer (1.96 Å) Mg–O bond length. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is three shorter (1.96 Å) and one longer (1.97 Å) Mg–O bond length. In the tenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–O bond lengths are 1.96 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is three shorter (1.96 Å) and one longer (1.98 Å) Mg–O bond length. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is three shorter (1.96 Å) and one longer (2.01 Å) Mg–O bond length. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.04 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.07 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.84 Å) and one longer (1.85 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.93 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.94 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.92 Å) and three longer (1.95 Å) Al–O bond length. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.99 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is three shorter (1.83 Å) and one longer (1.86 Å) Al–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form corner-sharing OMgAl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(GaO2)2 by Materials Project

CdGa2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are three shorter (2.13 Å) and one longer (2.22 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.24 Å) and three longer (2.32 Å) Cd–O bond lengths. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are three shorter (2.14 Å) and one longer (2.16 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.26 Å) and three longer (2.31 Å) Cd–O bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are one shorter (2.13 Å) and three longer (2.16 Å) Cd–O bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.18 Å) and one longer (2.22 Å) Cd–O bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.15 Å) and three longer (2.17 Å) Cd–O bond lengths. In the ninth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.16 Å) and three longer (2.17 Å) Cd–O bond lengths. In the tenth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the eleventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.16 Å) and one longer (2.18 Å) Cd–O bond lengths. In the twelfth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are three shorter (2.17 Å) and one longer (2.24 Å) Cd–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.93 Å) and one longer (1.98 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CdO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two CdO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.22 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There is one shorter (1.93 Å) and three longer (1.97 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with five CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.30 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra, corners with four CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.12 Å) Ga–O bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form distorted OCd2Ga2 trigonal pyramids that share corners with four equivalent OCdGa3 tetrahedra, corners with three OCdGa3 trigonal pyramids, and edges with three OCd2Ga2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with nine OCdGa3 tetrahedra and edges with three equivalent OCd2Ga2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form OCdGa3 tetrahedra that share corners with six OCdGa3 tetrahedra, corners with six OCd2Ga2 trigonal pyramids, and edges with two equivalent OCdGa3 tetrahedra. In the eighth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the tenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with three equivalent OCdGa3 tetrahedra, corners with three equivalent OCd2Ga2 trigonal pyramids, and edges with three equivalent OCdGa3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing OCdGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Zr8O19 by Materials Project

Yb2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.30 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.21–2.30 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.28 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.27 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.25 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYb2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with twelve OYb4 tetrahedra and edges with six OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with fourteen OYb2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OYb2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with fourteen OYb4 tetrahedra and edges with five OYb2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U8Bi2O19 by Materials Project

U8Bi2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.41 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.35 Å) and seven longer (2.36 Å) U–O bond lengths. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) U–O bond lengths. In the seventh U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the eighth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.40 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Bi–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OU2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OU2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with twelve OU2Bi2 tetrahedra and edges with six OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co27Se32 by Materials Project

Co27Se32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Co+2.37+ sites. In the first Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.55 Å. In the second Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.51 Å. In the third Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.38–2.49 Å. In the fourth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.43–2.45 Å. In the fifth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.59 Å. In the sixth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the seventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the eighth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the ninth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.63 Å. In the tenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.62 Å. In the eleventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.60 Å. In the twelfth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Co–Se bond distances ranging from 2.42–2.47 Å. In the thirteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.45 Å. In the fourteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the fifteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.37+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.37+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li23Ni17O40 by Materials Project

Li23Ni17O40 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.04–2.06 Å. There are nine inequivalent Ni+3.35+ sites. In the first Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.92–1.98 Å. In the second Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.08 Å. In the third Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the fourth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 1.88–2.00 Å. In the fifth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the sixth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.05 Å. In the seventh Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the eighth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the ninth Ni+3.35+ site, Ni+3.35+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form OLi4Ni2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form OLi4Ni2 octahedra that share corners with six OLi4Ni2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the nineteenth O2- site, O2- is bonded to four Li1+ and two Ni+3.35+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twentieth O2- site, O2- is bonded to three Li1+ and three Ni+3.35+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y15TmO24 by Materials Project

TmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are four shorter (2.30 Å) and two longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeHfO4 by Materials Project

CeHfO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.38 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.36 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.37 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.38 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.39 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.37 Å. In the seventh Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.37 Å. In the eighth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.38 Å. There are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the third Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.13–2.50 Å. In the fourth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the fifth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the sixth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.14–2.49 Å. In the seventh Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.34 Å. In the eighth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.20–2.34 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirty-first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the thirty-second O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.35 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.89–2.09 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.89–2.18 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.94–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(Mo3Se4)5 by Materials Project

U2(Mo3Se4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.10 Å. In the second U3+ site, U3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–3.09 Å. There are fifteen inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.78 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the fourth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the fifth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the sixth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. In the seventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the eighth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the ninth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.76 Å. In the tenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the eleventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twelfth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. In the thirteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the fifteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.27+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one U3+ and three Mo+2.27+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one U3+ and four Mo+2.27+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

36 MATERIALS SCIENCE↗