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At least 919 records · Page 51
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DOE OSTI2020

Materials Data on YRh5 by Materials Project

YRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Y–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. There are six shorter (2.64 Å) and three longer (3.03 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to four equivalent Y and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhY4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu5 by Materials Project

YbCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.87 Å) and twelve longer (3.22 Å) Yb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb and nine Cu atoms. There are six shorter (2.50 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Yb and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuYb4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErRh5 by Materials Project

ErRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.02 Å) and twelve longer (3.40 Å) Er–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Er and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhEr4Rh8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.64 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Er and nine Rh atoms. All Rh–Rh bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbNi5 by Materials Project

YbNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.78 Å) and twelve longer (3.11 Å) Yb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Yb and nine Ni atoms. There are six shorter (2.41 Å) and three longer (2.78 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Yb and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiYb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyRh5 by Materials Project

DyRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Dy–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Dy and eight Rh atoms to form a mixture of edge, corner, and face-sharing RhDy4Rh8 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.64 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Dy and nine Rh atoms. All Rh–Rh bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPd5 by Materials Project

LaPd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.12 Å) and twelve longer (3.52 Å) La–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent La and eight Pd atoms to form a mixture of edge, face, and corner-sharing PdLa4Pd8 cuboctahedra. There are four shorter (2.70 Å) and four longer (2.74 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent La and nine Pd atoms. All Pd–Pd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThIr5 by Materials Project

ThIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Th–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Th and nine Ir atoms. There are six shorter (2.67 Å) and three longer (3.08 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Th and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrTh4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CeO3 by Materials Project

Na2CeO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.34 Å) Na–O bond lengths. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.34 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ce4+ atoms to form corner-sharing ONa4Ce2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdRh5 by Materials Project

GdRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.41 Å) Gd–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Gd and eight Rh atoms to form a mixture of face, edge, and corner-sharing RhGd4Rh8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.65 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPt5 by Materials Project

Pt5Pr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.14 Å) and twelve longer (3.51 Å) Pr–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent Pr3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent Pr3+ and eight Pt+0.60- atoms to form a mixture of corner, edge, and face-sharing PtPr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPt5 by Materials Project

Pt5La crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.15 Å) and twelve longer (3.52 Å) La–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent La3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.73 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent La3+ and eight Pt+0.60- atoms to form a mixture of face, edge, and corner-sharing PtLa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdPt5 by Materials Project

NdPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.13 Å) and twelve longer (3.51 Å) Nd–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent Nd3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent Nd3+ and eight Pt+0.60- atoms to form a mixture of corner, edge, and face-sharing PtNd4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAlGeH by Materials Project

SrAlGeH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sr is bonded in a distorted trigonal planar geometry to three equivalent Ge and three equivalent H atoms. All Sr–Ge bond lengths are 3.30 Å. All Sr–H bond lengths are 2.51 Å. Al is bonded in a distorted single-bond geometry to three equivalent Ge and one H atom. All Al–Ge bond lengths are 2.52 Å. The Al–H bond length is 1.75 Å. Ge is bonded in a 3-coordinate geometry to three equivalent Sr and three equivalent Al atoms. H is bonded to three equivalent Sr and one Al atom to form distorted corner-sharing HSr3Al tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAu4 by Materials Project

Au4Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms. All Mn–Au bond lengths are 2.72 Å. There are two inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Mn2+ and three equivalent Au+0.50- atoms. All Au–Au bond lengths are 2.96 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of face, edge, and corner-sharing AuAu12 cuboctahedra. There are three shorter (2.96 Å) and six longer (3.00 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2S5 by Materials Project

BaGe2S5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Ba–S bond lengths are 3.31 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.18 Å) and three longer (2.25 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SBa3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAg5 by Materials Project

EuAg5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Eu is bonded in a distorted hexagonal planar geometry to eighteen Ag atoms. There are six shorter (3.31 Å) and twelve longer (3.70 Å) Eu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Eu and nine Ag atoms. There are six shorter (2.87 Å) and three longer (3.31 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Eu and eight Ag atoms to form a mixture of corner, edge, and face-sharing AgEu4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSO2 by Materials Project

BaSO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.00 Å. S2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaSnH by Materials Project

CaGaSnH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Ca–Sn bond lengths are 3.37 Å. All Ca–H bond lengths are 2.54 Å. Ga is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Ga–Sn bond lengths are 2.67 Å. The Ga–H bond length is 1.73 Å. Sn is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Ga atoms. H is bonded to three equivalent Ca and one Ga atom to form corner-sharing HCa3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗