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DOE OSTI2020

Materials Data on NaCa9ScZn9(SiO3)20 by Materials Project

NaCa9ScZn9(SiO3)20 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Sc–O bond lengths. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fifth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Sc, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Sc, one Zn, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zn, and one Si atom. In the sixth O site, O is bonded to one Ca, two Zn, and one Si atom to form distorted corner-sharing OCaZn2Si trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Sc, one Zn, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twelfth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Zn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the eighteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the nineteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-fourth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-fifth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the thirtieth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn6B5Ir11 by Materials Project

Ir11Zn6B5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four Zn and four B atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.26 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.66–2.73 Å. Both Ir–B bond lengths are 2.15 Å. In the third Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.65–2.69 Å. Both Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 6-coordinate geometry to four Zn and four B atoms. There are two shorter (2.73 Å) and two longer (3.07 Å) Ir–Zn bond lengths. There are two shorter (2.22 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Zn and two equivalent B atoms. There are two shorter (2.67 Å) and two longer (2.86 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.14 Å. In the sixth Ir site, Ir is bonded in a 2-coordinate geometry to four equivalent Zn and two equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. Both Ir–B bond lengths are 2.11 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Ir, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.55 Å. Both Zn–B bond lengths are 2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to eight Ir and one Zn atom. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Ir atoms. In the fourth Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Ir atoms. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to ten Ir, two equivalent Zn, and two B atoms. Both Zn–Zn bond lengths are 2.89 Å. There are one shorter (2.68 Å) and one longer (2.76 Å) Zn–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5Fe3(P3O14)2 by Materials Project

Fe3Zn5(P3O14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.92–2.05 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.92–2.07 Å. In the third Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.13 Å. In the fourth Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.14 Å. In the fifth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two ZnO4 tetrahedra, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two ZnO4 tetrahedra, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the second O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Fe, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Fe atom. In the twelfth O site, O is bonded in a single-bond geometry to one Fe atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Zn atom. In the twentieth O site, O is bonded in a single-bond geometry to one Fe atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Fe, one Zn, and one P atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mg8Zn9 by Materials Project

Li7Mg8Zn9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted LiLi2Mg6Zn4 cuboctahedra that share corners with six equivalent LiLi2Mg6Zn4 cuboctahedra, corners with twelve ZnLi4Mg6Zn2 cuboctahedra, edges with two equivalent LiLi2Mg6Zn4 cuboctahedra, edges with four equivalent ZnLi3Mg6Zn3 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi4Mg6Zn2 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.07–3.12 Å. There are a spread of Li–Zn bond distances ranging from 2.60–2.65 Å. In the second Li site, Li is bonded to six Mg and six Zn atoms to form distorted LiMg6Zn6 cuboctahedra that share corners with fifteen ZnLi3Mg6Zn3 cuboctahedra, edges with six equivalent ZnLi4Mg6Zn2 cuboctahedra, faces with six ZnLi4Mg6Zn2 cuboctahedra, and faces with thirteen LiLi2Mg6Zn4 cuboctahedra. All Li–Mg bond lengths are 3.06 Å. There are three shorter (2.65 Å) and three longer (2.67 Å) Li–Zn bond lengths. In the third Li site, Li is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted LiLi2Mg6Zn4 cuboctahedra that share corners with six equivalent LiLi2Mg6Zn4 cuboctahedra, corners with twelve ZnLi4Mg6Zn2 cuboctahedra, edges with two equivalent LiLi2Mg6Zn4 cuboctahedra, edges with four ZnLi2Mg6Zn4 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi3Mg6Zn3 cuboctahedra. Both Li–Li bond lengths are 2.62 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.12 Å. There are two shorter (2.60 Å) and two longer (2.65 Å) Li–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Li, four Mg, and seven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.29 Å. There are a spread of Mg–Zn bond distances ranging from 3.05–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Li, three equivalent Mg, and six Zn atoms. There are three shorter (3.04 Å) and three longer (3.06 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Li, three equivalent Mg, and six Zn atoms. All Mg–Mg bond lengths are 3.19 Å. All Mg–Zn bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to five Li, four Mg, and seven Zn atoms. The Mg–Mg bond length is 3.28 Å. There are a spread of Mg–Zn bond distances ranging from 3.07–3.13 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Li, six Mg, and two equivalent Zn atoms to form distorted ZnLi4Mg6Zn2 cuboctahedra that share corners with eight LiLi2Mg6Zn4 cuboctahedra, corners with ten ZnLi3Mg6Zn3 cuboctahedra, edges with two equivalent ZnLi2Mg6Zn4 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with six LiLi2Mg6Zn4 cuboctahedra, and faces with twelve ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. In the second Zn site, Zn is bonded to four Li, six Mg, and two Zn atoms to form distorted ZnLi4Mg6Zn2 cuboctahedra that share corners with six ZnLi4Mg6Zn2 cuboctahedra, corners with nine LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent LiMg6Zn6 cuboctahedra, edges with four equivalent ZnLi4Mg6Zn2 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with eleven ZnLi4Mg6Zn2 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to three Li, six Mg, and three Zn atoms to form distorted ZnLi3Mg6Zn3 cuboctahedra that share corners with eight ZnLi4Mg6Zn2 cuboctahedra, corners with ten LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent ZnLi3Mg6Zn3 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with seven LiLi2Mg6Zn4 cuboctahedra, and faces with eleven ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.63 Å. In the fourth Zn site, Zn is bonded to two equivalent Li, six Mg, and four Zn atoms to form distorted ZnLi2Mg6Zn4 cuboctahedra that share corners with six equivalent ZnLi3Mg6Zn3 cuboctahedra, corners with twelve LiLi2Mg6Zn4 cuboctahedra, edges with two equivalent ZnLi4Mg6Zn2 cuboctahedra, edges with four equivalent LiLi2Mg6Zn4 cuboctahedra, faces with eight LiLi2Mg6Zn4 cuboctahedra, and faces with ten ZnLi4Mg6Zn2 cuboctahedra. Both Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn12Pt7 by Materials Project

Pt7Zn12 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.63–2.91 Å. In the second Pt site, Pt is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are four shorter (2.64 Å) and four longer (2.67 Å) Pt–Zn bond lengths. In the third Pt site, Pt is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.63–2.81 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to eight Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.65–2.69 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and two Zn atoms. There are one shorter (2.69 Å) and one longer (2.73 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and one Zn atom. The Zn–Zn bond length is 2.70 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.80 Å. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to six Pt and five Zn atoms. There are two shorter (2.80 Å) and one longer (2.94 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to four Pt and two Zn atoms. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Zn17 by Materials Project

Zn17Sc3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.94–3.23 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Sc and six Zn atoms. There are three shorter (2.57 Å) and three longer (2.64 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with four equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six equivalent ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.49–2.94 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.71 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.84 Å. In the fifth Zn site, Zn is bonded to three equivalent Sc and nine Zn atoms to form ZnSc3Zn9 cuboctahedra that share an edgeedge with one ZnSc3Zn9 cuboctahedra and faces with nine ZnSc2Zn10 cuboctahedra. The Zn–Zn bond length is 2.65 Å. In the sixth Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Sc and six Zn atoms. The Zn–Zn bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeUZn17 by Materials Project

UCeZn17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.10–3.49 Å. Ce is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.13–3.47 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to one U, one Ce, and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.00 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent U, one Ce, and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.85 Å. In the third Zn site, Zn is bonded to one U, two equivalent Ce, and nine Zn atoms to form distorted ZnCe2UZn9 cuboctahedra that share corners with seven ZnCe2UZn9 cuboctahedra, edges with seven ZnCeUZn10 cuboctahedra, and faces with seven ZnCe2UZn9 cuboctahedra. There are two shorter (2.64 Å) and one longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to one U, one Ce, and ten Zn atoms to form distorted ZnCeUZn10 cuboctahedra that share corners with nine ZnCeUZn10 cuboctahedra, edges with three equivalent ZnCe2UZn9 cuboctahedra, and faces with seven ZnCe2UZn9 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.75 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Ce and thirteen Zn atoms. The Zn–Zn bond length is 2.70 Å. In the sixth Zn site, Zn is bonded in a 8-coordinate geometry to one U and thirteen Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlZn16 by Materials Project

Ca2Zn16Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.49 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eighteen Zn and one Al atom. There are a spread of Ca–Zn bond distances ranging from 3.22–3.49 Å. The Ca–Al bond length is 3.16 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to three Ca, eight Zn, and one Al atom to form a mixture of distorted edge, corner, and face-sharing ZnCa3AlZn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. The Zn–Al bond length is 2.88 Å. In the second Zn site, Zn is bonded to three Ca and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnCa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.87 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. The Zn–Al bond length is 3.02 Å. In the fourth Zn site, Zn is bonded to two Ca, nine Zn, and one Al atom to form a mixture of edge, corner, and face-sharing ZnCa2AlZn9 cuboctahedra. The Zn–Zn bond length is 2.77 Å. The Zn–Al bond length is 2.79 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one Ca, twelve Zn, and one Al atom. The Zn–Al bond length is 2.68 Å. Al is bonded in a 2-coordinate geometry to one Ca and thirteen Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZn8 by Materials Project

CsZn8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to two equivalent Cs and fifteen Zn atoms. Both Cs–Cs bond lengths are 3.43 Å. There are a spread of Cs–Zn bond distances ranging from 3.38–4.08 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Zn atoms. There are four shorter (2.69 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to four equivalent Cs and six Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. There are four shorter (2.79 Å) and four longer (2.85 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are four shorter (2.76 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are one shorter (2.52 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. The Zn–Zn bond length is 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2BIr2 by Materials Project

Ir2Zn2B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.61–2.78 Å. Both Ir–B bond lengths are 2.16 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.70 Å) and four longer (2.98 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.15 Å. In the third Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.71 Å. All Ir–B bond lengths are 2.23 Å. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.70 Å) and two longer (2.78 Å) Ir–Zn bond lengths. All Ir–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ir, five Zn, and one B atom to form a mixture of distorted face and corner-sharing ZnZn5BIr6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. The Zn–B bond length is 2.68 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Ir, seven Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.75–2.95 Å. The Zn–B bond length is 2.70 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to eight Ir, four Zn, and two equivalent B atoms. Both Zn–Zn bond lengths are 2.84 Å. Both Zn–B bond lengths are 2.80 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Ir and six Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and two Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8Mg12Zn61 by Materials Project

Mg12Ho8Zn61 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to one Mg, two equivalent Ho, and twelve Zn atoms. The Mg–Mg bond length is 3.29 Å. Both Mg–Ho bond lengths are 3.37 Å. There are a spread of Mg–Zn bond distances ranging from 2.92–3.29 Å. Ho is bonded in a 12-coordinate geometry to three equivalent Mg, one Ho, and twelve Zn atoms. The Ho–Ho bond length is 3.09 Å. There are a spread of Ho–Zn bond distances ranging from 2.94–3.19 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.80 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.02 Å. In the third Zn site, Zn is bonded to two equivalent Mg, two equivalent Ho, and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnHo2Mg2Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–3.01 Å. In the fourth Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. In the fifth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnMg4Zn8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Zn17 by Materials Project

Yb3Zn17 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.00–3.29 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Yb and six Zn atoms. There are three shorter (2.68 Å) and three longer (2.70 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Yb and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.76 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Yb and six Zn atoms. There are one shorter (2.60 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Yb and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.02 Å. In the fifth Zn site, Zn is bonded to three equivalent Yb and nine Zn atoms to form a mixture of edge and face-sharing ZnYb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.72 Å. In the sixth Zn site, Zn is bonded to two equivalent Yb and ten Zn atoms to form distorted ZnYb2Zn10 cuboctahedra that share corners with four equivalent ZnYb2Zn10 cuboctahedra, an edgeedge with one ZnYb2Zn10 cuboctahedra, and faces with six equivalent ZnYb3Zn9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZn11 by Materials Project

ThZn11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eighteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.24–3.37 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to one Th and eleven Zn atoms to form a mixture of face, edge, and corner-sharing ZnThZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Th and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.95 Å. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded to four equivalent Th and eight Zn atoms to form ZnTh4Zn8 cuboctahedra that share corners with four equivalent ZnTh4Zn8 cuboctahedra, edges with two equivalent ZnTh4Zn8 cuboctahedra, and faces with ten ZnThZn11 cuboctahedra. All Zn–Zn bond lengths are 2.57 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Th and eight Zn atoms. There are one shorter (2.45 Å) and one longer (2.67 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a hexagonal planar geometry to six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn9(As3O14)2 by Materials Project

Zn9(As3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.24 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO6 octahedra, corners with four AsO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Zn–O bond distances ranging from 1.91–2.05 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three ZnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the thirteenth O site, O is bonded in a water-like geometry to two Zn atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Cr(B4Rh9)2 by Materials Project

CrZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.71 Å) and two longer (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.21 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.84 Å. All Rh–B bond lengths are 2.22 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.88 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.77 Å. Both Rh–B bond lengths are 2.10 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Cr, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.20 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.55 Å. Both Zn–B bond lengths are 2.63 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Rh, two equivalent Zn, and one B atom. Both Zn–Zn bond lengths are 2.87 Å. The Zn–B bond length is 2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.66 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Yb16Zn8Pt4O57 by Materials Project

Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca2Zn5Fe3O14 by Materials Project

Ba2Ca2Fe3Zn5O14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 2.70–3.32 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.99 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.51 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.99 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with four ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.81–1.93 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.32 Å. In the third Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.86–1.96 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the fifth Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.35 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, one Fe, and two Zn atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Ca, one Fe, and two Zn atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, one Fe, and one Zn atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Zn atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ba, two equivalent Fe, and one Zn atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ba, two equivalent Ca, and one Fe atom. In the seventh O site, O is bonded to two Ba, one Ca, and one Zn atom to form distorted edge-sharing OBa2CaZn tetrahedra. In the eighth O site, O is bonded to two Ba, one Fe, and one Zn atom to form distorted edge-sharing OBa2ZnFe tetrahedra. In the ninth O site, O is bonded in a trigonal planar geometry to one Fe and two Zn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to one Ba, one Ca, one Fe, and two Zn atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Zn atom. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to one Ba, one Ca, and two Zn atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ba, two Fe, and one Zn atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn13Rh by Materials Project

RhZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh is bonded to twelve Zn atoms to form corner-sharing RhZn12 cuboctahedra. There are a spread of Rh–Zn bond distances ranging from 2.58–2.69 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Rh and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.79 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.84 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.85 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Rh and ten Zn atoms. The Zn–Zn bond length is 2.59 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. The Zn–Zn bond length is 2.72 Å.

36 MATERIALS SCIENCE↗