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DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three 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 1–12°. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.44 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 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 2.07–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.81–2.06 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.75–2.09 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.91–2.09 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.92–2.12 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Co–O bond distances ranging from 2.05–2.14 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form distorted OLi4Mn2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 5–14°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn16O32 by Materials Project

KMn16O32 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) K–O bond lengths. There are twelve inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ 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 1.92–1.97 Å. In the second Mn+3.94+ site, Mn+3.94+ 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 1.92–1.96 Å. In the third Mn+3.94+ site, Mn+3.94+ 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 1.92–1.97 Å. In the fourth Mn+3.94+ site, Mn+3.94+ 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 1.92–1.96 Å. In the fifth Mn+3.94+ site, Mn+3.94+ 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 1.91–1.96 Å. In the sixth Mn+3.94+ site, Mn+3.94+ 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 1.92–1.96 Å. In the seventh Mn+3.94+ site, Mn+3.94+ 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 1.92–1.96 Å. In the eighth Mn+3.94+ site, Mn+3.94+ 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 1.92–1.97 Å. In the ninth Mn+3.94+ site, Mn+3.94+ 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 1.92–1.96 Å. In the tenth Mn+3.94+ site, Mn+3.94+ 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 1.92–1.97 Å. In the eleventh Mn+3.94+ site, Mn+3.94+ 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 1.92–1.97 Å. In the twelfth Mn+3.94+ site, Mn+3.94+ 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 1.92–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.94+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8H10O17 by Materials Project

Fe8H10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Fe–O bond distances ranging from 1.92–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.54 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–O bond distances ranging from 1.98–2.39 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are twenty 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. 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 1.00 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 1.01 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 linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth 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 twentieth 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-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (1.97 Å) and two longer (2.24 Å) Mn–O bond lengths. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.92–2.18 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.98–2.12 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.99–2.10 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the tenth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF3 by Materials Project

LiFeF3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.30 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–F bond distances ranging from 2.08–2.13 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–F bond distances ranging from 2.09–2.14 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–F bond distances ranging from 2.09–2.13 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–F bond distances ranging from 2.07–2.13 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the fourth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the eighth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the ninth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the tenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the eleventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the twelfth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.10 Å) and two longer (2.20 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.91–2.15 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBi2(Rh2O5)3 by Materials Project

CeBi2(Rh2O5)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.46 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are twelve inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the third Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the fifth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the sixth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the seventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the eighth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. In the ninth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. In the tenth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the eleventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the twelfth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Rh+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Rh+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rh+3.50+ and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rh+3.50+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two Rh+3.50+ atoms.

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, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.04–2.20 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 MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with 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 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.42 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three 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 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.35 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, 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 2–10°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.02–2.22 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 4–9°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 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 five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.88–1.98 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 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 Co–O bond distances ranging from 1.89–2.15 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.90–2.23 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 MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 1.86–2.20 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.91–2.22 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two 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 Co–O bond distances ranging from 1.90–2.22 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 OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third 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 2–7°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. 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 1–6°. In the sixth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth 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 0–9°. 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 1–5°. 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 0–10°. 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 1–7°. In the twelfth 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 2–7°. In the thirteenth 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 2–10°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifteenth 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 3–9°. In the sixteenth 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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is beta Polonium-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 two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.27 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 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 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, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three 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 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.24 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, 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 3–9°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the eighth 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 six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 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 five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 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 three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.90–2.14 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 five 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 1.99–2.06 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, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.95–2.08 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, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(V3S4)4 by Materials Project

Tl(V3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent V+2.58+ sites. In the first V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.32–2.54 Å. In the second V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the third V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.32–2.53 Å. In the fourth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the fifth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the sixth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.53 Å. In the seventh V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the eighth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the ninth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. In the tenth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the eleventh V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.54 Å. In the twelfth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.55 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.03 Å) and three longer (3.19 Å) Tl–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Rapid Assessment of Sulfate Resistance in Mortar and Concrete

Extensive research has been conducted on the sulfate attack of concrete structures; however, the need to adopt the use of more sustainable materials is driving a need for a quicker test method to assess sulfate resistance. This work presents accelerated methods that can reduce the time required for assessing the sulfate resistance of mixtures by 70%. Class F fly ash has historically been used in concrete mixtures to improve sulfate resistance. However, environmental considerations and the evolving energy industry have decreased its availability, requiring the identification of economically viable and environmentally friendly alternatives to fly ash. Another challenge in addressing sulfate attack durability issues in concrete is that the standard sulfate attack test (ASTM C1012) is time-consuming and designed for only standard mortars (not concrete mixtures). To expedite the testing process, accelerated testing methods for both mortar and concrete mixtures were adopted from previous work to further the development of the accelerated tests and to assess the feasibility of testing the sulfate resistance of mortar and concrete mixtures rapidly. This study also established criteria for interpreting sulfate resistance for each of the test methods used in this work. A total of 14 mortar mixtures and four concrete mixtures using two types of Portland cement (Type I and Type I/II) and various supplementary cementitious materials (SCMs) were evaluated in this study. The accelerated testing methods significantly reduced the evaluation time from 12 months to 21 days for mortar mixtures and from 6 months to 56 days for concrete mixtures. The proposed interpretation method for mortar accelerated test results showed acceptable consistency with the ACI 318-19 interpretations for ASTM C1012 results. The interpretation methods proposed for the two concrete sulfate attack tests demonstrated excellent consistency with the ASTM C1012 results from mortar mixtures with the same cementitious materials combinations. Metakaolin was shown to improve sulfate resistance for both mortar and concrete mixtures, while silica fume and natural pozzolan had a limited impact. Using 15% metakaolin in mortar or concrete mixtures with Type I/II cement provided the best sulfate resistance.

Chemistry↗
DOE OSTI2022

Alloyed halide double perovskites as solar-cell absorbers

An alloyed halide double perovskite material, an alloyed halide double perovskite solar-cell absorber and solar cells constructed with such absorbers, the alloyed halide double perovskite material having the formula A2B1-aB′1-bDxX6, where A is an inorganic cation, an organic cation, a mixture of inorganic cations, a mixture of organic cations, or a mixture of one or more inorganic cations and one or more organic cations, where B is a metal, a mixture of metals, a metalloid, a mixture of metalloids, any mixture thereof, or is a vacancy, where B′ is a metal, a mixture of metals, a metalloid, a mixture of metalloids, any mixture thereof, or is a vacancy, where D is a dopant, and where X is a halide, a pseudohalide, a mixture of halides, a mixture of pseudohalides, or a mixture of halides and pseudohalides, and where x=a+b.

Karunadasa, Hemamala Indivari↗
DOE OSTI2020

Materials Data on Tb11O20 by Materials Project

Tb11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tb+3.64+ sites. In the first Tb+3.64+ site, Tb+3.64+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.30 Å. In the second Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO7 hexagonal pyramid, a cornercorner with one TbO6 octahedra, an edgeedge with one TbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Tb–O bond distances ranging from 2.30–2.46 Å. In the third Tb+3.64+ site, Tb+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the fourth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and an edgeedge with one TbO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tb–O bond distances ranging from 2.27–2.40 Å. In the fifth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni17S18 by Materials Project

Ni17S18 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.12+ sites. In the first Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.33–2.36 Å. In the second Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.43 Å. In the third Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.30–2.44 Å. In the fourth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.43 Å. In the fifth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the sixth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.30–2.44 Å. In the seventh Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. In the eighth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the ninth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ni–S bond distances ranging from 2.27–2.46 Å. In the tenth Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. In the eleventh Ni+2.12+ site, Ni+2.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.12+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2O4 by Materials Project

MgAl2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three 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 (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 (2.02 Å) and three longer (2.11 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 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 fourth 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 (1.97 Å) Mg–O bond length. 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 59–61°. There is three shorter (1.98 Å) and one longer (1.99 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 octahedral tilt angles are 59°. 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 59–60°. There is three shorter (1.96 Å) and one longer (1.97 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 59–62°. There is three shorter (1.96 Å) and one longer (2.01 Å) Mg–O bond length. There are eight inequivalent Al3+ sites. In the first 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 second 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 third 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 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. There is three shorter (1.93 Å) and three longer (1.95 Å) Al–O bond length. 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 are a spread of Al–O bond distances ranging from 1.93–1.95 Å. 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. There is three shorter (1.92 Å) and three longer (1.94 Å) Al–O bond length. In the seventh 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 1.92–1.98 Å. In the eighth 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 one shorter (1.82 Å) and three longer (1.83 Å) Al–O bond length. There are sixteen 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 to one Mg2+ and three equivalent Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-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 edge and corner-sharing OMgAl3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-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 edge and corner-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 edge and corner-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 edge and corner-sharing OMgAl3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixteenth 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 MgAl2O4 by Materials Project

MgAl2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten 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 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 (1.98 Å) Mg–O bond length. In the third 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 (2.00 Å) and three longer (2.10 Å) Mg–O bond lengths. In the fourth 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 (1.93 Å) and three longer (1.96 Å) Mg–O bond length. In the fifth 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 (2.02 Å) and three longer (2.09 Å) Mg–O bond lengths. 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°. There is one shorter (1.95 Å) and three longer (1.97 Å) Mg–O bond length. 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 octahedral tilt angles are 59°. All Mg–O bond lengths are 1.96 Å. 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 58–62°. There is three shorter (1.97 Å) and one longer (2.00 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 (1.98 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 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 ten 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 1.88–2.07 Å. In the third 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 1.92–1.95 Å. In the fourth 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 one shorter (1.84 Å) and three longer (1.85 Å) Al–O bond length. 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 three shorter (1.92 Å) and three longer (1.95 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. There are a spread of Al–O bond distances ranging from 1.93–1.95 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 (1.92 Å) and three longer (1.95 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 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 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 (1.94 Å) Al–O bond length. In the tenth 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 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 distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent 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 tetrahedra. 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 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted 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 in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twentieth 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 Ho2CdS4 by Materials Project

CdHo2S4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.60 Å) and one longer (2.62 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.60 Å) and one longer (2.62 Å) Ho–S bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ho–S bond distances ranging from 2.59–2.62 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.72–2.75 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS4 tetrahedra, corners with five CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent HoS4 tetrahedra, corners with four CdS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with two equivalent CdS6 octahedra and corners with ten HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ho–S bond distances ranging from 2.59–2.62 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with six CdS4 tetrahedra, an edgeedge with one CdS6 octahedra, and edges with five HoS6 octahedra. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.58 Å) and one longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.57 Å) and one longer (2.62 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.78 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS6 octahedra and corners with nine HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cd–S bond distances ranging from 2.56–2.62 Å. In the fifth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.72–2.79 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS6 octahedra and corners with eleven HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Cd–S bond distances ranging from 2.56–2.61 Å. In the seventh Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS4 tetrahedra, corners with three CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.71–2.79 Å. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS6 octahedra and corners with ten HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cd–S bond distances ranging from 2.55–2.63 Å. In the ninth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS6 octahedra and corners with eleven HoS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cd–S bond distances ranging from 2.55–2.62 Å. In the tenth Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS4 tetrahedra, corners with four CdS4 tetrahedra, and edges with six HoS6 octahedra. There are a spread of Cd–S bond distances ranging from 2.73–2.79 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fourth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the eighth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the eleventh S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the fifteenth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the seventeenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Ho3+ and one Cd2+ atom. In the nineteenth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-first S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ho3+ and two Cd2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ho3+ and two Cd2+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the twenty-eighth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SHo3Cd trigonal pyramids. In the twenty-ninth S2- site, S2- is bonded to two equivalent Ho3+ and two Cd2+ atoms to form distorted edge-sharing SHo2Cd2 trigonal pyramids. In the thirtieth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(SnP2)2 by Materials Project

Sr3Sn2P4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Sr–P bond distances ranging from 3.02–3.16 Å. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sr–P bond distances ranging from 3.10–3.24 Å. In the third Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–P bond distances ranging from 3.06–3.30 Å. In the fourth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Sr–P bond distances ranging from 3.10–3.33 Å. In the fifth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of distorted edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (3.19 Å) and four longer (3.27 Å) Sr–P bond lengths. In the sixth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sr–P bond distances ranging from 3.14–3.16 Å. In the seventh Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are four shorter (3.13 Å) and two longer (3.19 Å) Sr–P bond lengths. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.60 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.50–2.60 Å. In the third Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.49–2.59 Å. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded to four Sr2+ and two Sn3+ atoms to form PSr4Sn2 octahedra that share corners with six PSr5Sn octahedra and edges with nine PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–80°. In the second P3- site, P3- is bonded to four Sr2+ and two equivalent Sn3+ atoms to form a mixture of distorted edge and corner-sharing PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. In the third P3- site, P3- is bonded to four Sr2+ and two equivalent Sn3+ atoms to form a mixture of edge and corner-sharing PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–77°. In the fourth P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 7–84°. In the fifth P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form PSr5Sn octahedra that share corners with seven PSr5Sn octahedra and edges with ten PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 4–80°. In the sixth P3- site, P3- is bonded to four Sr2+ and two Sn3+ atoms to form distorted PSr4Sn2 octahedra that share corners with six PSr5Sn octahedra and edges with nine PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. In the seventh P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–84°.

36 MATERIALS SCIENCE↗