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At least 1,405 records · Page 78
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DOE OSTI2020

Materials Data on TbSi3Rh5 by Materials Project

TbRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.07 Å) and four longer (3.13 Å) Tb–Rh bond lengths. There are a spread of Tb–Si bond distances ranging from 3.07–3.11 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are two shorter (2.40 Å) and two longer (2.48 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Tb and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSi3Rh5 by Materials Project

SmRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Rh and six Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.09–3.52 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.13 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to one Sm and three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are two shorter (2.42 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSi3Rh5 by Materials Project

HoRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.06 Å) and four longer (3.12 Å) Ho–Rh bond lengths. There are two shorter (3.06 Å) and four longer (3.09 Å) Ho–Si bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ho and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNi5Ge3 by Materials Project

YNi5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.34 Å. There are four shorter (2.98 Å) and two longer (2.99 Å) Y–Ge bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to one Y, three Ni, and five Ge atoms. There are one shorter (2.59 Å) and two longer (2.80 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.38–2.55 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to one Y, five Ni, and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Ni–Ni bond lengths. There are one shorter (2.34 Å) and three longer (2.39 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, two equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.37–2.46 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y, five Ni, and four Ge atoms. There are one shorter (2.62 Å) and two longer (2.74 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.40–2.44 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, three equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.40 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UNi5Ge3 by Materials Project

UNi5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of U–Ni bond distances ranging from 3.03–3.33 Å. There are a spread of U–Ge bond distances ranging from 2.96–3.04 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to one U, three Ni, and five Ge atoms. There are one shorter (2.53 Å) and two longer (2.84 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.35–2.56 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent U, three equivalent Ni, and four Ge atoms. There are two shorter (2.66 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.33–2.38 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent U, five Ni, and four Ge atoms. There are two shorter (2.39 Å) and two longer (2.45 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent U, two equivalent Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–Ge bond distances ranging from 2.33–2.47 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to one U, five Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.60 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.42 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U and seven Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U and seven Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdInPd by Materials Project

NdPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.10 Å) and one longer (3.22 Å) Nd–Pd bond lengths. There are two shorter (3.30 Å) and four longer (3.45 Å) Nd–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent In atoms. All Pd–In bond lengths are 2.97 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Pd–In bond lengths are 2.82 Å. In is bonded in a 10-coordinate geometry to six equivalent Nd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbInIr by Materials Project

TbIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.03 Å) and one longer (3.06 Å) Tb–Ir bond lengths. There are two shorter (3.23 Å) and four longer (3.34 Å) Tb–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Ir–In bond lengths are 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Ir–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6TeO12 by Materials Project

In6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.11–2.72 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Co by Materials Project

CoIn3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Co is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Co–In bond distances ranging from 2.62–2.73 Å. There are two inequivalent In sites. In the first In site, In is bonded in a distorted linear geometry to two equivalent Co atoms. In the second In site, In is bonded in a 8-coordinate geometry to three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNiSn by Materials Project

PrNiSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Ni and six equivalent Sn atoms. There are four shorter (3.04 Å) and one longer (3.07 Å) Pr–Ni bond lengths. There are two shorter (3.25 Å) and four longer (3.37 Å) Pr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.85 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ni–Sn bond lengths are 2.76 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pr and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInPt by Materials Project

DyPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.03 Å) and one longer (3.12 Å) Dy–Pt bond lengths. There are two shorter (3.21 Å) and four longer (3.35 Å) Dy–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Pt–In bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Pt–In bond lengths are 2.88 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSnPd by Materials Project

NdPdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are four shorter (3.11 Å) and one longer (3.16 Å) Nd–Pd bond lengths. There are two shorter (3.31 Å) and four longer (3.45 Å) Nd–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np(SiIr)2 by Materials Project

Np(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np is bonded in a 4-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.13 Å) and four longer (3.29 Å) Np–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Np–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Np and four equivalent Si atoms to form distorted IrNp4Si4 tetrahedra that share corners with twelve equivalent SiNp4Ir4 tetrahedra, edges with two equivalent SiNp4Ir4 tetrahedra, edges with four equivalent IrNp4Si4 tetrahedra, and faces with four equivalent IrNp4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Np and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Np and four equivalent Ir atoms to form distorted SiNp4Ir4 tetrahedra that share corners with twelve equivalent IrNp4Si4 tetrahedra, edges with two equivalent IrNp4Si4 tetrahedra, edges with four equivalent SiNp4Ir4 tetrahedra, and faces with four equivalent SiNp4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Np and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdInCu by Materials Project

NdCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (3.07 Å) and one longer (3.14 Å) Nd–Cu bond lengths. There are two shorter (3.29 Å) and four longer (3.42 Å) Nd–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent In atoms. All Cu–In bond lengths are 2.91 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Cu–In bond lengths are 2.79 Å. In is bonded in a 12-coordinate geometry to six equivalent Nd and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2P by Materials Project

LiCu2P is Sodium arsenide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.57 Å) and three longer (2.61 Å) Li–P bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (2.35 Å) and three longer (2.70 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Li1+ and seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInIr by Materials Project

DyIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.03 Å) and one longer (3.05 Å) Dy–Ir bond lengths. There are two shorter (3.22 Å) and four longer (3.33 Å) Dy–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Ir–In bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Ir–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PbO3 by Materials Project

K2PbO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.11 Å. Pb4+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSnPt by Materials Project

YbPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. All Yb–Pt bond lengths are 3.05 Å. There are two shorter (3.22 Å) and four longer (3.36 Å) Yb–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.81 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four Pt atoms.

36 MATERIALS SCIENCE↗