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DOE OSTI2020

Materials Data on Li11Y14Ti14(S2O5)7 by Materials Project

Li11Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the second Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fourth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.07 Å) Li–O bond lengths. In the fifth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the sixth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.88–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.51 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.98 Å. There are a spread of Y–O bond distances ranging from 2.39–2.52 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.88–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.51 Å. In the fourth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are one shorter (2.90 Å) and four longer (2.95 Å) Y–S bond lengths. There are two shorter (2.49 Å) and two longer (2.50 Å) Y–O bond lengths. In the fifth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.97 Å. There are a spread of Y–O bond distances ranging from 2.40–2.52 Å. In the sixth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.97 Å. There are a spread of Y–O bond distances ranging from 2.40–2.52 Å. In the seventh Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.86–2.99 Å. There are a spread of Y–O bond distances ranging from 2.40–2.53 Å. There are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. The Ti–S bond length is 2.49 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the second Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. The Ti–S bond length is 2.50 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the third Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fourth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fifth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the sixth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. The Ti–S bond length is 2.60 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the seventh Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the second S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the third S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the fourth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the fifth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the sixth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the seventh S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. There are eighteen inequivalent O sites. In the first O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the second O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the third O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the fourth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the fifth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with three OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi4Ti2 octahedra, and edges with four OLiY2Ti2 trigonal bipyramids. In the sixth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the seventh O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the eighth O site, O is bonded to four Li and two Ti atoms to form OLi4Ti2 octahedra that share a cornercorner with one OLi4Ti2 octahedra, corners with two OLi3Ti2 square pyramids, and edges with eight OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, and edges with two OLiY2Ti2 trigonal bipyramids. In the tenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the eleventh O site, O is bonded to three Li and two Ti atoms to form OLi3Ti2 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, and edges with six OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the twelfth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, and edges with two OLiY2Ti2 trigonal bipyramids. In the thirteenth O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the fourteenth O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the fifteenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the sixteenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the seventeenth O site, O is bonded to three Li and two Ti atoms to form OLi3Ti2 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, and edges with six OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the eighteenth O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Y7(Cu10O21)2 by Materials Project

Ba14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.49 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fifth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the sixth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventh Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the eighth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.67 Å. In the ninth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. In the tenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.65 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the sixteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventeenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the eighteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.57 Å) Cu–O bond lengths. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twentieth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fourth O site, O is bonded in a distorted octahedral geometry to four Ba and two Cu atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded in a distorted octahedral geometry to two Ba, two Y, and two Cu atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to four Ba and one Cu atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14LiY7(Cu10O21)2 by Materials Project

LiBa14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. There are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.65 Å. In the sixth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the sixteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the seventeenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the eighteenth Cu site, Cu is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.64 Å. In the twentieth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the second O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twelfth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded to one Li, four Ba, and one Cu atom to form distorted corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 53°. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Y18O55 by Materials Project

Ce14Y18O55 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ce sites. In the first Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–O bond distances ranging from 2.22–2.48 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. In the third Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ce–O bond distances ranging from 2.24–2.44 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. In the fifth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ce–O bond distances ranging from 2.27–2.47 Å. In the sixth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.59 Å. In the seventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.42 Å. In the eighth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ce–O bond distances ranging from 2.20–2.37 Å. In the tenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.70 Å. In the eleventh Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.45 Å. In the twelfth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.46 Å. In the thirteenth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ce–O bond distances ranging from 2.23–2.40 Å. In the fourteenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ce–O bond distances ranging from 2.22–2.35 Å. There are eighteen inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Y–O bond distances ranging from 2.22–2.41 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–O bond distances ranging from 2.27–2.58 Å. In the fourth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with two YO7 hexagonal pyramids, an edgeedge with one CeO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.25–2.45 Å. In the fifth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. In the sixth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the seventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and edges with two YO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Y–O bond distances ranging from 2.23–2.34 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.27–2.44 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, and an edgeedge with one CeO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–O bond distances ranging from 2.25–2.42 Å. In the eleventh Y site, Y is bonded to seven O atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.55 Å. In the twelfth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the thirteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.24–2.37 Å. In the fourteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. In the fifteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the sixteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Y–O bond distances ra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg7 by Materials Project

Mg7Y is alpha La-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with twenty-four MgY2Mg10 cuboctahedra, faces with six equivalent YMg12 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.28 Å. Both Mg–Y bond lengths are 3.28 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with twelve equivalent YMg12 cuboctahedra, edges with twenty-four MgY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Li2Y3Zr3P6(CO17)2 by Materials Project

Na6Li2Y3Zr3P6(CO17)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.89 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.84 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.87 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.52 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the fifth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the sixth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Y, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-seventh O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the forty-eighth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fiftieth O site, O is bonded in a 5

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16C7(I7O)2 by Materials Project

Y16C7(OI7)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y16C7(OI7)2 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Y sites. In the first Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.53 Å) and two longer (2.59 Å) Y–C bond lengths. There are one shorter (3.22 Å) and two longer (3.23 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.52 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.10 Å) and one longer (3.66 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two C, two equivalent O, and two equivalent I atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Y–C bond lengths. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.10 Å. In the fourth Y site, Y is bonded to three equivalent C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.56 Å) and two longer (2.60 Å) Y–C bond lengths. There are two shorter (3.14 Å) and one longer (3.27 Å) Y–I bond lengths. In the fifth Y site, Y is bonded in a 5-coordinate geometry to three C and three I atoms. There are one shorter (2.48 Å) and two longer (2.62 Å) Y–C bond lengths. There are two shorter (3.08 Å) and one longer (3.76 Å) Y–I bond lengths. In the sixth Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.54 Å) and two longer (2.58 Å) Y–C bond lengths. There are one shorter (3.10 Å) and two longer (3.28 Å) Y–I bond lengths. In the seventh Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.50 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.02 Å) and two longer (3.35 Å) Y–I bond lengths. In the eighth Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.49 Å. The Y–O bond length is 2.20 Å. There are one shorter (3.01 Å) and two longer (3.34 Å) Y–I bond lengths. There are four inequivalent C sites. In the first C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the second C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. In the third C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the fourth C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four CY6 octahedra. There are seven inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the second I site, I is bonded in a 1-coordinate geometry to three Y atoms. In the third I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4In20Ni11 by Materials Project

Y4Ni11In20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four Ni and ten In atoms. There are a spread of Y–Ni bond distances ranging from 3.18–3.38 Å. There are a spread of Y–In bond distances ranging from 3.16–3.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Y–Ni bond distances ranging from 3.14–3.35 Å. There are a spread of Y–In bond distances ranging from 3.14–3.71 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Y–Ni bond distances ranging from 3.14–3.34 Å. There are a spread of Y–In bond distances ranging from 3.14–3.69 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to four Ni and ten In atoms. There are a spread of Y–Ni bond distances ranging from 3.18–3.39 Å. There are a spread of Y–In bond distances ranging from 3.16–3.45 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.74 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.69–3.13 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ni and seven In atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.79 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ni and seven In atoms. Both Ni–Ni bond lengths are 2.61 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the seventh Ni site, Ni is bonded to four Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. There are a spread of Ni–In bond distances ranging from 2.67–3.12 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.68–3.13 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.79 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.74 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to three Y, three Ni, and three In atoms. There are a spread of In–In bond distances ranging from 2.97–3.11 Å. In the second In site, In is bonded in a 12-coordinate geometry to three Y, three Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.98–3.36 Å. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Y and four Ni atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Y and four Ni atoms. In the fifth In site, In is bonded in a 6-coordinate geometry to two equivalent Y, four Ni, and one In atom. The In–In bond length is 3.06 Å. In the sixth In site, In is bonded in a 5-coordinate geometry to two Y, five Ni, and two In atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) In–In bond lengths. In the seventh In site, In is bonded in a 4-coordinate geometry to one Y, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.13 Å. In the eighth In site, In is bonded in a 5-coordinate geometry to three Y, three Ni, and three In atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) In–In bond lengths. In the ninth In site, In is bonded in a 5-coordinate geometry to one Y, five Ni, and two equivalent In atoms. In the tenth In site, In is bonded in a 6-coordinate geometry to two equivalent Y, four Ni, and one In atom. In the eleventh In site, In is bonded in a 3-coordinate geometry to one Y, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.95–3.16 Å. In the twelfth In site, In is bonded in a 3-coordinate geometry to one Y, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.02–3.13 Å. In the thirteenth In site, In is bonded in a 4-coordinate geometry to one Y, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.06–3.14 Å. In the fourteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. In the fifteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 12-coordinate geometry to three Y, three Ni, and six In atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) In–In bond lengths. In the seventeenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. The In–In bond length is 3.17 Å. In the eighteenth In site, In is bonded in a 5-coordinate geometry to one Y, five Ni, and two equivalent In atoms. In the nineteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. In the twentieth In site, In is bonded in a 5-coordinate geometry to two Y, five Ni, and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y21B7(C7I9)2 by Materials Project

Y21B7(C7I9)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Y21B7(C7I9)2 sheet oriented in the (1, 0, 0) direction. there are twenty-one inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are two shorter (2.44 Å) and one longer (2.47 Å) Y–C bond lengths. There are one shorter (3.10 Å) and one longer (3.30 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded to four C+3.86- and three I1- atoms to form distorted YC4I3 pentagonal bipyramids that share an edgeedge with one YC3I3 octahedra and a faceface with one YC4I3 pentagonal bipyramid. There are a spread of Y–C bond distances ranging from 2.67–2.73 Å. There are a spread of Y–I bond distances ranging from 3.12–3.37 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.37–2.49 Å. There are a spread of Y–I bond distances ranging from 3.16–3.51 Å. In the fourth Y3+ site, Y3+ is bonded in a 3-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.46 Å. There are one shorter (3.22 Å) and one longer (3.30 Å) Y–I bond lengths. In the fifth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I2 trigonal bipyramid, an edgeedge with one YC3I3 octahedra, and edges with two YC4I3 pentagonal bipyramids. There are a spread of Y–C bond distances ranging from 2.34–2.47 Å. There are a spread of Y–I bond distances ranging from 3.16–3.30 Å. In the sixth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.45 Å. There are one shorter (3.14 Å) and one longer (3.28 Å) Y–I bond lengths. In the seventh Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 trigonal bipyramids that share a cornercorner with one YC3I3 octahedra, edges with two equivalent YC3I3 octahedra, and an edgeedge with one YC3I2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. There are a spread of Y–C bond distances ranging from 2.42–2.50 Å. There are one shorter (3.09 Å) and one longer (3.13 Å) Y–I bond lengths. In the eighth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.83 Å. Both Y–I bond lengths are 3.08 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.82 Å. There are a spread of Y–I bond distances ranging from 3.14–3.53 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.91 Å. There are a spread of Y–I bond distances ranging from 3.14–3.49 Å. In the eleventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.49 Å. There are a spread of Y–I bond distances ranging from 3.21–3.46 Å. In the twelfth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I3 octahedra, an edgeedge with one YC3I3 octahedra, an edgeedge with one YC4I3 pentagonal bipyramid, and edges with two equivalent YC3I2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Y–C bond distances ranging from 2.35–2.51 Å. There are a spread of Y–I bond distances ranging from 3.12–3.23 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.50 Å. There are one shorter (3.15 Å) and one longer (3.27 Å) Y–I bond lengths. In the fourteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.86- and two I1- atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Y–C bond lengths. There are one shorter (3.13 Å) and one longer (3.21 Å) Y–I bond lengths. In the fifteenth Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 trigonal bipyramids that share a cornercorner with one YC4I3 pentagonal bipyramid, a cornercorner with one YC3I2 square pyramid, edges with two equivalent YC3I3 octahedra, and an edgeedge with one YC3I2 trigonal bipyramid. There are a spread of Y–C bond distances ranging from 2.41–2.48 Å. There are one shorter (3.15 Å) and one longer (3.21 Å) Y–I bond lengths. In the sixteenth Y3+ site, Y3+ is bonded to four C+3.86- and three I1- atoms to form distorted YC4I3 pentagonal bipyramids that share a cornercorner with one YC3I2 square pyramid, a cornercorner with one YC3I2 trigonal bipyramid, edges with two YC3I3 octahedra, and a faceface with one YC4I3 pentagonal bipyramid. There are a spread of Y–C bond distances ranging from 2.63–2.82 Å. There are a spread of Y–I bond distances ranging from 3.15–3.18 Å. In the seventeenth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.34–2.47 Å. There are a spread of Y–I bond distances ranging from 3.25–3.39 Å. In the eighteenth Y3+ site, Y3+ is bonded to three C+3.86- and two I1- atoms to form distorted YC3I2 square pyramids that share a cornercorner with one YC4I3 pentagonal bipyramid, a cornercorner with one YC3I2 trigonal bipyramid, and an edgeedge with one YC3I3 octahedra. There are a spread of Y–C bond distances ranging from 2.36–2.47 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Y–I bond lengths. In the nineteenth Y3+ site, Y3+ is bonded to three C+3.86- and three I1- atoms to form distorted YC3I3 octahedra that share a cornercorner with one YC3I3 octahedra, an edgeedge with one YC3I2 square pyramid, and edges with two equivalent YC3I2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Y–C bond distances ranging from 2.38–2.52 Å. There are a spread of Y–I bond distances ranging from 3.13–3.30 Å. In the twentieth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four C+3.86- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.88 Å. There are a spread of Y–I bond distances ranging from 3.11–3.62 Å. In the twenty-first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.86- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.50–2.77 Å. There are one shorter (3.09 Å) and one longer (3.10 Å) Y–I bond lengths. There are seven inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) B–C bond length. In the second B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) B–C bond length. In the third B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) B–C bond length. In the fifth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) B–C bond length. In the sixth B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- and one I1- atom. Both B–C bond lengths are 1.47 Å. The B–I bond length is 3.15 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a bent 150 degrees geometry to two C+3.86- atoms. Both B–C bond lengths are 1.48 Å. There are fourteen inequivalent C+3.86- sites. In the first C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the second C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the third C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fourth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fifth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the sixth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the seventh C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the eighth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the ninth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the tenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the eleventh C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the twelfth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the thirteenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fourteenth C+3.86- site, C+3.86- is bonded in a 1-coordinate geometry to five Y3+ and one B+1.29+ atom. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Y3+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Y3+ and one B+1.29+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventeenth I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the eighteenth I1- site, I1- is bonded in an L-shaped geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Ge2O13F3 by Materials Project

Y6Ge2O13F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. The Y–F bond length is 2.53 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Y–O bond distances ranging from 2.27–2.42 Å. Both Y–F bond lengths are 2.50 Å. In the third Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with two equivalent GeO5 trigonal bipyramids and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. The Y–F bond length is 2.39 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Y–O bond distances ranging from 2.31–2.39 Å. There are one shorter (2.26 Å) and one longer (2.35 Å) Y–F bond lengths. In the fifth Y site, Y is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Y–O bond distances ranging from 2.32–2.39 Å. The Y–F bond length is 2.27 Å. In the sixth Y site, Y is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. There are one shorter (2.24 Å) and one longer (2.39 Å) Y–F bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to five O atoms to form distorted GeO5 trigonal bipyramids that share an edgeedge with one YO6F pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.79–1.90 Å. In the second Ge site, Ge is bonded to five O atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.79–1.92 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the second O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the third O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the fourth O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the fifth O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the sixth O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the seventh O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the eighth O site, O is bonded to three Y and one Ge atom to form a mixture of edge and corner-sharing OY3Ge tetrahedra. In the ninth O site, O is bonded in a distorted linear geometry to one Y and one Ge atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Y and one Ge atom. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Y atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Y atoms. In the third F site, F is bonded in a trigonal non-coplanar geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co by Materials Project

Y3Co is Cementite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.68 Å) and one longer (2.78 Å) Y–Co bond lengths. In the third Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.67 Å) and one longer (2.78 Å) Y–Co bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Y–Co bond lengths. In the fifth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.79–3.27 Å. In the sixth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.73–3.49 Å. In the seventh Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.82–3.39 Å. In the eighth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.73–3.46 Å. In the ninth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.83–3.24 Å. In the tenth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.75–3.40 Å. In the eleventh Y site, Y is bonded in a 3-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.21 Å. In the twelfth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.75–3.33 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Zr22O53 by Materials Project

Y6Zr22O53 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.20–2.60 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.13–2.45 Å. In the fourth Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.44 Å. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.07–2.40 Å. There are twenty-two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.43 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the third Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the tenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.48 Å. In the eleventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.50 Å. In the twelfth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the thirteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the fourteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the fifteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.48 Å. In the sixteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.40 Å. In the seventeenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the eighteenth Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.37 Å. In the nineteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.32 Å. In the twentieth Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.36 Å. In the twenty-first Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.37 Å. In the twenty-second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.33 Å. There are fifty-three inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the fifteenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the seventeenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the nineteenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-seventh O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the twenty-eighth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the twenty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirtieth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-first O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-second O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fortieth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-fourth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-fifth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-sixth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-seventh O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fiftieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifty-first O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form OY2Zr2 tetrahedra that share corners with fourteen OY2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fifty-second O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the fifty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Zr9O22 by Materials Project

Y2Zr9O22 is Fluorite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. There are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.36 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.35 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.39 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.31 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.37 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.33 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.32 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.45 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.35 Å. In the tenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.38 Å. In the eleventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the twelfth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the thirteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.27 Å. In the fourteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the fifteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.36 Å. In the sixteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.44 Å. In the seventeenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.34 Å. In the eighteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.33 Å. There are forty-four inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to two equivalent Y and two Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the seventeenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the eighteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the nineteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the twentieth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the twenty-first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the twenty-second O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the twenty-third O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-fourth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-sixth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-seventh O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-eighth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the twenty-ninth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the thirtieth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the thirty-first O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the thirty-second O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the thirty-third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the thirty-seventh O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fortieth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the forty-first O site, O is bonded to two equivalent Y and two Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-second O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the forty-third O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the forty-fourth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16Mg3AlNi4 by Materials Project

Mg3Y16Ni4Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg, nine Y, and one Al atom to form distorted MgY9Mg2Al cuboctahedra that share a cornercorner with one AlY9Mg3 cuboctahedra, corners with two equivalent MgY9Mg2Al cuboctahedra, a faceface with one AlY9Mg3 cuboctahedra, and faces with two equivalent MgY9Mg2Al cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Y bond distances ranging from 3.33–3.57 Å. The Mg–Al bond length is 3.06 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to one Mg, ten Y, two equivalent Ni, and one Al atom. There are a spread of Y–Y bond distances ranging from 3.45–3.66 Å. Both Y–Ni bond lengths are 3.51 Å. The Y–Al bond length is 3.21 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two Ni atoms. There are a spread of Y–Y bond distances ranging from 3.52–3.64 Å. There are one shorter (3.49 Å) and one longer (3.52 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four Y, and two Ni atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) Y–Ni bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to one Mg, four Y, two equivalent Ni, and one Al atom. Both Y–Ni bond lengths are 2.83 Å. The Y–Al bond length is 3.51 Å. In the fifth Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ni atoms. All Y–Ni bond lengths are 2.81 Å. In the sixth Y site, Y is bonded in a 3-coordinate geometry to two equivalent Mg, three Y, three Ni, and one Al atom. All Y–Ni bond lengths are 2.82 Å. The Y–Al bond length is 3.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Y atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Y atoms. Al is bonded to three equivalent Mg and nine Y atoms to form AlY9Mg3 cuboctahedra that share corners with three equivalent MgY9Mg2Al cuboctahedra and faces with three equivalent MgY9Mg2Al cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Ga2Cu)2 by Materials Project

Y3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.92 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.96 Å) and three longer (3.09 Å) Y–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.98 Å) and three longer (3.11 Å) Y–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fifth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are six shorter (2.98 Å) and three longer (3.35 Å) Y–Ga bond lengths. In the sixth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 2.97–3.34 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY9Si8 by Materials Project

LaY9Si8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of La–Si bond distances ranging from 3.10–3.62 Å. There are nine inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.88–3.02 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.03 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.89–3.03 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.89–3.04 Å. In the fifth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.93–3.31 Å. In the sixth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.96–3.26 Å. In the seventh Y site, Y is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 3.05–3.68 Å. In the eighth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Y–Si bond distances ranging from 3.03–3.15 Å. In the ninth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Y–Si bond distances ranging from 3.09–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent La, six Y, and one Si atom. The Si–Si bond length is 2.55 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. The Si–Si bond length is 2.50 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to one La, seven Y, and one Si atom. The Si–Si bond length is 2.53 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to one La, six Y, and one Si atom. In the eighth Si site, Si is bonded in a 8-coordinate geometry to one La, six Y, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6N2O5 by Materials Project

Y6N2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded to one N and five O atoms to form YNO5 octahedra that share corners with six YNO5 octahedra and edges with nine YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.36–2.44 Å. In the second Y site, Y is bonded to two N and four O atoms to form YN2O4 octahedra that share corners with five YN2O4 octahedra and edges with ten YNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.36 Å) and one longer (2.48 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.33–2.40 Å. In the third Y site, Y is bonded to three N and three O atoms to form a mixture of corner and edge-sharing YN3O3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.39 Å) and one longer (2.42 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.34–2.49 Å. In the fourth Y site, Y is bonded to three N and three O atoms to form a mixture of corner and edge-sharing YN3O3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.39 Å) and one longer (2.42 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.34–2.49 Å. In the fifth Y site, Y is bonded to one N and five O atoms to form a mixture of corner and edge-sharing YNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.36–2.44 Å. In the sixth Y site, Y is bonded to two N and four O atoms to form a mixture of corner and edge-sharing YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.35 Å) and one longer (2.49 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.33–2.41 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Y atoms to form NY6 octahedra that share corners with two equivalent NY6 octahedra, corners with three OY5 square pyramids, edges with three equivalent NY6 octahedra, and edges with eight OY5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Y atoms to form NY6 octahedra that share corners with two equivalent NY6 octahedra, corners with three OY5 square pyramids, edges with three equivalent NY6 octahedra, and edges with eight OY5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are six inequivalent O sites. In the first O site, O is bonded to five Y atoms to form OY5 square pyramids that share a cornercorner with one NY6 octahedra, corners with five OY5 square pyramids, edges with five NY6 octahedra, and edges with three OY5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O is bonded in a square co-planar geometry to four Y atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) O–Y bond lengths. In the third O site, O is bonded to five Y atoms to form OY5 square pyramids that share corners with two NY6 octahedra, corners with five OY5 square pyramids, edges with three NY6 octahedra, and edges with four OY5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to five Y atoms to form OY5 square pyramids that share a cornercorner with one NY6 octahedra, corners with five OY5 square pyramids, edges with five NY6 octahedra, and edges with three OY5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O is bonded to five Y atoms to form OY5 square pyramids that share corners with two NY6 octahedra, corners with five OY5 square pyramids, edges with three NY6 octahedra, and edges with four OY5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O is bonded in a square co-planar geometry to four Y atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) O–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CoNi5 by Materials Project

Y2CoNi5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.95 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three equivalent Co and fifteen Ni atoms. All Y–Co bond lengths are 2.87 Å. There are three shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.87–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Y and nine Ni atoms to form distorted CoY3Ni9 cuboctahedra that share corners with three equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with six equivalent CoY3Ni9 cuboctahedra, a faceface with one CoY6Ni6 cuboctahedra, and faces with twenty-one NiY5Co2Ni5 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.44–2.87 Å. In the second Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with fifteen NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, a faceface with one CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with three equivalent CoY3Ni9 cuboctahedra, corners with twelve NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, and faces with nineteen NiY5CoNi6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.53 Å) Co–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5CoNi6 cuboctahedra, edges with eight NiY5CoNi6 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5CoNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Y, three equivalent Co, and six Ni atoms to form distorted NiY3Co3Ni6 cuboctahedra that share corners with six CoY3Ni9 cuboctahedra, corners with twelve NiY5Co2Ni5 cuboctahedra, edges with six equivalent NiY3Co3Ni6 cuboctahedra, faces with four CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the sixth Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5Co2Ni5 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.

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