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DOE OSTI2020

Materials Data on Al4SO18 by Materials Project

(Al8O21)2(SO4)4(O2)7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four oxygen molecules; four sulfuric acid molecules; two trioxidane molecules; and one Al8O21 sheet oriented in the (1, 0, -1) direction. In the Al8O21 sheet, there are eight inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al site, Al is bonded to six O atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO5 trigonal bipyramid and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the fifth Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.92 Å. In the sixth Al site, Al is bonded to six O atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Al–O bond distances ranging from 1.83–1.96 Å. In the seventh Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the eighth Al site, Al is bonded to five O atoms to form distorted corner-sharing AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the seventh O site, O is bonded in a water-like geometry to two Al atoms. In the eighth O site, O is bonded in a water-like geometry to two Al atoms. In the ninth O site, O is bonded in a water-like geometry to two Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.53 Å. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to two Al atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Al atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti5Al17O38 by Materials Project

Sr2Ti5Al17O38 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sr–O bond distances ranging from 2.64–3.04 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, edges with three AlO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with four AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ti and two Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, one Ti, and one Al atom. In the third O site, O is bonded to four Al atoms to form distorted OAl4 tetrahedra that share a cornercorner with one OTiAl3 trigonal pyramid and an edgeedge with one OAl4 trigonal pyramid. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ti and one Al atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the seventh O site, O is bonded to one Ti and three Al atoms to form distorted corner-sharing OTiAl3 trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to three equivalent Sr and two Ti atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Ti and two Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and two Al atoms. In the thirteenth O site, O is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr, two Ti, and one Al atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr, one Ti, and three Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ti and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl2(SiO5)2 by Materials Project

BaAl2Si2O8O2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and one BaAl2Si2O8 sheet oriented in the (0, 0, 1) direction. In the BaAl2Si2O8 sheet, there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. All Ba–O bond lengths are 2.63 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.62 Å. In the fifth Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.69 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to one Al and one Si atom. In the third O site, O is bonded in a linear geometry to one Al and one Si atom. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a linear geometry to one Al and one Si atom. In the seventh O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two equivalent Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ba and two equivalent Al atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Al4Co)2 by Materials Project

NdCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.14–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.60 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.02 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and three Al atoms. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and two Al atoms. The Al–Al bond length is 2.71 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two equivalent Co, and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two Co, and six Al atoms. There are two shorter (2.82 Å) and two longer (2.86 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and six Al atoms. There are one shorter (2.65 Å) and one longer (2.71 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Al41Mo3 by Materials Project

Ce2Mo3Al41 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.16–3.24 Å. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with two equivalent AlAl12 cuboctahedra, corners with four equivalent MoAl12 cuboctahedra, and edges with six equivalent AlCeAl11 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.59–2.84 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–2.88 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and six Al atoms. There are two shorter (2.75 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a linear geometry to two equivalent Ce and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and twelve Al atoms. There are a spread of Al–Al bond distances ranging from 3.11–3.13 Å. In the fifth Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra and faces with six equivalent AlCeAl11 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the sixth Al site, Al is bonded to one Ce and eleven Al atoms to form distorted AlCeAl11 cuboctahedra that share corners with three equivalent AlCeAl11 cuboctahedra, edges with two equivalent AlCeAl11 cuboctahedra, edges with three equivalent MoAl12 cuboctahedra, and faces with five AlAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mo, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mo, and ten Al atoms. Both Al–Al bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5FeNi by Materials Project

Al5FeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.34–2.68 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.36–2.63 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.76 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.75 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.64 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Fe, one Ni, and one Al atom. The Al–Al bond length is 2.60 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Fe, three Ni, and one Al atom. The Al–Al bond length is 2.67 Å. In the fifth Al site, Al is bonded to two equivalent Fe, four Ni, and six Al atoms to form distorted face-sharing AlAl6Fe2Ni4 cuboctahedra. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Fe and one Ni atom. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Fe atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Fe and two Ni atoms. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Fe and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl4 by Materials Project

Al4La crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.60 Å. In the second La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.63 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–3.08 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.66 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are one shorter (2.57 Å) and three longer (2.66 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four La and eight Al atoms. All Al–Al bond lengths are 3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four La and eight Al atoms. The Al–Al bond length is 2.65 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. Both Al–Al bond lengths are 2.67 Å. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. The Al–Al bond length is 2.66 Å. In the eighth Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Al11Si13Ag5O48 by Materials Project

K6Ag5Al11Si13O48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) K–O bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.46–3.17 Å. In the third K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.46–3.12 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.51 Å. In the second Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.22 Å) and two longer (2.41 Å) Ag–O bond lengths. In the third Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.42 Å) and two longer (2.52 Å) Ag–O bond lengths. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.78 Å. In the fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.82 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.83 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.83 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a linear geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a linear geometry to two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ag and two Al atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one K and two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one K, one Ag, and two Al atoms. In the twentieth O site, O is bonded to one K, one Ag, and two Al atoms to form distorted edge-sharing OKAl2Ag tetrahedra. In the twenty-first O site, O is bonded in a linear geometry to two equivalent K and two Al atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to three K and two Al atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to two equivalent K and two Al atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Al atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al17 by Materials Project

Dy2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Dy–Al bond distances ranging from 3.27–3.63 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Dy–Al bond distances ranging from 3.11–3.52 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy and thirteen Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.14 Å. In the second Al site, Al is bonded to two equivalent Dy and ten Al atoms to form AlDy2Al10 cuboctahedra that share corners with fourteen AlDy2Al10 cuboctahedra, edges with six AlDy3Al9 cuboctahedra, and faces with ten AlDy2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.68–2.78 Å. In the third Al site, Al is bonded to two equivalent Dy and ten Al atoms to form AlDy2Al10 cuboctahedra that share corners with fourteen AlDy2Al10 cuboctahedra, edges with six AlDy3Al9 cuboctahedra, and faces with ten AlDy2Al10 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.93 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.97 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are two shorter (2.75 Å) and two longer (2.82 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Dy and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlDy3Al9 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the eighth Al site, Al is bonded to three Dy and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlDy3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl4 by Materials Project

Al4La crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.33–3.67 Å. In the second La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.34–3.60 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.67 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are two shorter (2.63 Å) and two longer (2.67 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four La and four Al atoms. Both Al–Al bond lengths are 2.66 Å. In the fourth Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (3.04 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are three shorter (2.66 Å) and two longer (3.09 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are one shorter (2.57 Å) and two longer (2.64 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. The Al–Al bond length is 2.65 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four La and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl4 by Materials Project

PrAl4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.28–3.62 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.28–3.60 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.67 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (3.06 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (3.01 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra. There are three shorter (2.66 Å) and two longer (3.03 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. The Al–Al bond length is 2.65 Å. In the eighth Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si3ClO16 by Materials Project

Na4Al3Si3O16Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–3.01 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.36–3.09 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are three shorter (2.37 Å) and one longer (2.38 Å) Na–O bond lengths. In the sixth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.76 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighteenth O site, O is bonded in a water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.49 Å. In the twenty-eighth O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.49 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to three Na and one Cl atom. The O–Cl bond length is 2.30 Å. In the thirty-second O site, O is bonded in a 2-coordinate geometry to two Na and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Al17 by Materials Project

Er2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Er–Al bond distances ranging from 3.25–3.59 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Er–Al bond distances ranging from 3.11–3.51 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.00 Å. In the second Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.76 Å. In the third Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.94 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.97 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are two shorter (2.74 Å) and two longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Er and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlEr3Al9 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to three Er and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Al3Si3O16 by Materials Project

K3Al3Si3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.37 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.71–3.30 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.00 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.28 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three K atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.30 Å. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.30 Å. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to three K atoms. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the thirty-first O site, O is bonded in a 3-coordinate geometry to two K and one O atom. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to two K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl4 by Materials Project

CeAl4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.24–3.66 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.26–3.62 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.51–2.67 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Ce and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Al8 cuboctahedra. There are two shorter (2.66 Å) and four longer (3.05 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ce and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Al8 cuboctahedra. There are two shorter (2.67 Å) and four longer (2.98 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to four Ce and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Al8 cuboctahedra. There are three shorter (2.66 Å) and two longer (3.01 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are one shorter (2.52 Å) and two longer (2.65 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 9-coordinate geometry to four Ce and five Al atoms. The Al–Al bond length is 2.66 Å. In the eighth Al site, Al is bonded to four Ce and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCe4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mn7Al10 by Materials Project

Al10Ce2Mn7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Mn and nine Al atoms. There are a spread of Ce–Mn bond distances ranging from 3.18–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.02–3.19 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to five Mn and eleven Al atoms. There are a spread of Ce–Mn bond distances ranging from 3.17–3.49 Å. There are a spread of Ce–Al bond distances ranging from 3.10–3.41 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ce, three Mn, and seven Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.49–2.61 Å. There are a spread of Mn–Al bond distances ranging from 2.52–2.69 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Ce, two equivalent Mn, and eight Al atoms. Both Mn–Mn bond lengths are 2.50 Å. There are a spread of Mn–Al bond distances ranging from 2.54–2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to three Ce, four Mn, and five Al atoms. Both Mn–Mn bond lengths are 2.64 Å. There are two shorter (2.60 Å) and three longer (2.61 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to three Ce, three Mn, and six Al atoms to form distorted MnCe3Mn3Al6 cuboctahedra that share corners with two equivalent MnCe3Mn3Al6 cuboctahedra, corners with five equivalent AlCe3Mn4Al5 cuboctahedra, an edgeedge with one AlCe3Mn4Al5 cuboctahedra, edges with four MnCe3Mn3Al6 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with four MnCe3Mn3Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.70 Å. In the fifth Mn site, Mn is bonded to three Ce, two equivalent Mn, and seven Al atoms to form distorted MnCe3Mn2Al7 cuboctahedra that share corners with two equivalent MnCe3Mn2Al7 cuboctahedra, corners with six equivalent AlCe3Mn4Al5 cuboctahedra, edges with four equivalent MnCe3Mn3Al6 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with four equivalent MnCe3Mn3Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.62–2.67 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to one Ce, six Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.01 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Ce, four Mn, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two Ce, five Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.72 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two Ce, five Mn, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Ce, four Mn, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.69 Å. In the sixth Al site, Al is bonded to three Ce, four Mn, and five Al atoms to form distorted AlCe3Mn4Al5 cuboctahedra that share corners with two equivalent AlCe3Mn4Al5 cuboctahedra, corners with eight MnCe3Mn3Al6 cuboctahedra, an edgeedge with one MnCe3Mn3Al6 cuboctahedra, edges with two equivalent AlCe3Mn4Al5 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with three MnCe3Mn3Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al17 by Materials Project

Tb2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Tb–Al bond distances ranging from 3.28–3.63 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Tb–Al bond distances ranging from 3.12–3.53 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tb and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–3.11 Å. In the second Al site, Al is bonded to two equivalent Tb and ten Al atoms to form AlTb2Al10 cuboctahedra that share corners with fourteen AlTb2Al10 cuboctahedra, edges with six AlTb3Al9 cuboctahedra, and faces with ten AlTb2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.78 Å. In the third Al site, Al is bonded to two equivalent Tb and ten Al atoms to form AlTb2Al10 cuboctahedra that share corners with fourteen AlTb2Al10 cuboctahedra, edges with six AlTb3Al9 cuboctahedra, and faces with ten AlTb2Al10 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Tb and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.93 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Tb and eight Al atoms. There are two shorter (2.75 Å) and two longer (2.83 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Tb and nine Al atoms to form a mixture of distorted edge, face, and corner-sharing AlTb3Al9 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the eighth Al site, Al is bonded to three Tb and nine Al atoms to form a mixture of distorted edge, face, and corner-sharing AlTb3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al9Co2Ni by Materials Project

Co2NiAl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.37–2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.61 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.50–2.63 Å. Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.63 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three Co and three Al atoms. There are one shorter (2.50 Å) and two longer (2.64 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to one Co, two equivalent Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the fourth Al site, Al is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to three Co, one Ni, and seven Al atoms. All Al–Al bond lengths are 2.67 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Co, one Ni, and one Al atom. The Al–Al bond length is 2.88 Å. In the seventh Al site, Al is bonded in a linear geometry to two equivalent Co atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Co, one Ni, and one Al atom. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the tenth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and eight Al atoms.

36 MATERIALS SCIENCE↗