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At least 1,063 records · Page 59
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DOE OSTI2020

Materials Data on ErNi3 by Materials Project

ErNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.17 Å) Er–Ni bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.82–3.07 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Er and six equivalent Ni atoms to form NiEr6Ni6 cuboctahedra that share corners with twelve equivalent NiEr5Ni7 cuboctahedra, edges with six equivalent NiEr6Ni6 cuboctahedra, and faces with eighteen equivalent NiEr5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Er and seven Ni atoms to form distorted NiEr5Ni7 cuboctahedra that share corners with seventeen NiEr6Ni6 cuboctahedra, edges with eight equivalent NiEr5Ni7 cuboctahedra, and faces with fourteen NiEr6Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAlBO3F2 by Materials Project

BaAlBO3F2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent AlO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.99 Å. All Ba–F bond lengths are 2.90 Å. Al3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form AlO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Al–O bond lengths are 1.81 Å. Both Al–F bond lengths are 1.86 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6FeTe2 by Materials Project

Dy6FeTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Dy–Fe bond length is 3.31 Å. All Dy–Te bond lengths are 3.23 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Dy–Fe bond lengths are 2.79 Å. Both Dy–Te bond lengths are 3.26 Å. Fe is bonded in a 9-coordinate geometry to nine Dy atoms. Te is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiScP2O7 by Materials Project

LiScP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KVP2S7 by Materials Project

KVP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.46–3.74 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.41–2.49 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one VS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one V3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SnS3 by Materials Project

Cu2SnS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with ten CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.54 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SCu2Sn2 tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAu2 by Materials Project

NaAu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to twelve equivalent Au atoms. All Na–Au bond lengths are 3.30 Å. Au is bonded to six equivalent Na and six equivalent Au atoms to form a mixture of corner, edge, and face-sharing AuNa6Au6 cuboctahedra. All Au–Au bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNdTiO4 by Materials Project

LiNdTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. All Li–O bond lengths are 2.03 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.70 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(AlGe)2 by Materials Project

Al2Ge2Y crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded to six equivalent Ge atoms to form distorted YGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent YGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Y–Ge bond lengths are 3.01 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent YGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent YGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.56 Å) and one longer (2.57 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Y and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeY3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiO4 by Materials Project

CeSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.43 Å) Ce–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ce4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi2N by Materials Project

NaLi2N is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six equivalent N3- atoms. All Na–Li bond lengths are 2.35 Å. All Na–N bond lengths are 2.71 Å. Li1+ is bonded to four equivalent Na1+ and four equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing LiNa4N4 tetrahedra. All Li–N bond lengths are 2.35 Å. N3- is bonded in a distorted body-centered cubic geometry to six equivalent Na1+ and eight equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2AlSi2 by Materials Project

Y2AlSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to six equivalent Si atoms. There are four shorter (3.00 Å) and two longer (3.03 Å) Y–Si bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.63 Å. Si is bonded in a 9-coordinate geometry to six equivalent Y, two equivalent Al, and one Si atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2AlSi2 by Materials Project

Ho2AlSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to six equivalent Si atoms. There are four shorter (2.98 Å) and two longer (3.00 Å) Ho–Si bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ho, two equivalent Al, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2AlSi2 by Materials Project

Er2AlSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to six equivalent Si atoms. There are four shorter (2.97 Å) and two longer (2.99 Å) Er–Si bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. Si is bonded in a 9-coordinate geometry to six equivalent Er, two equivalent Al, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2AlSi2 by Materials Project

Tm2AlSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to six equivalent Si atoms. There are four shorter (2.96 Å) and two longer (2.97 Å) Tm–Si bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.61 Å. Si is bonded in a 9-coordinate geometry to six equivalent Tm, two equivalent Al, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2AlSi2 by Materials Project

Lu2AlSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to six equivalent Si atoms. All Lu–Si bond lengths are 2.94 Å. Al is bonded in a 12-coordinate geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to six equivalent Lu, two equivalent Al, and one Si atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2AlSi2 by Materials Project

Yb2AlSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb+2.50+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.01 Å) and four longer (3.08 Å) Yb–Si bond lengths. Al3+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Al–Si bond lengths are 2.70 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Yb+2.50+, two equivalent Al3+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCuS2 by Materials Project

YCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Y–S bond distances ranging from 2.67–2.82 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Y3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SY3Cu3 octahedra.

36 MATERIALS SCIENCE↗