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At least 1,261 records · Page 70
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DOE OSTI2020

Materials Data on Rb2Pd3S4 by Materials Project

Rb2Pd3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.54–3.72 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiO4 by Materials Project

ZrSiO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.30 Å) Zr–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMnGa by Materials Project

HoMnGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Mn and six equivalent Ga atoms. There are four shorter (2.92 Å) and one longer (2.96 Å) Ho–Mn bond lengths. There are two shorter (3.05 Å) and four longer (3.20 Å) Ho–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Ga atoms. All Mn–Ga bond lengths are 2.72 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ga atoms. All Mn–Ga bond lengths are 2.74 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ho and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSnRh by Materials Project

HoRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Ho–Rh bond lengths. There are two shorter (3.15 Å) and four longer (3.30 Å) Ho–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.76 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.84 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSnRh by Materials Project

YbRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are one shorter (2.99 Å) and four longer (3.03 Å) Yb–Rh bond lengths. There are two shorter (3.19 Å) and four longer (3.34 Å) Yb–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.80 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSnRh by Materials Project

TmRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.97 Å) and one longer (3.06 Å) Tm–Rh bond lengths. There are two shorter (3.13 Å) and four longer (3.28 Å) Tm–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAs by Materials Project

CuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a 6-coordinate geometry to six equivalent As1- atoms. All Cu–As bond lengths are 2.56 Å. As1- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbF4 by Materials Project

LiYbF4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.94 Å. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Yb–F bond lengths are 2.30 Å. F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSnRh by Materials Project

PrRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.09 Å) and one longer (3.11 Å) Pr–Rh bond lengths. There are two shorter (3.30 Å) and four longer (3.43 Å) Pr–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.82 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.88 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSnPd by Materials Project

LaPdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are four shorter (3.15 Å) and one longer (3.21 Å) La–Pd bond lengths. There are two shorter (3.36 Å) and four longer (3.50 Å) La–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 La and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.97 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.85 Å. Sn is bonded in a 12-coordinate geometry to six equivalent La and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNi3Ge2 by Materials Project

SrNi3Ge2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to two equivalent Ni and six equivalent Ge atoms. Both Sr–Ni bond lengths are 3.55 Å. All Sr–Ge bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sr, six equivalent Ni, and six equivalent Ge atoms. All Ni–Ni bond lengths are 2.56 Å. All Ni–Ge bond lengths are 2.72 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ni and four equivalent Ge atoms. There are three shorter (2.37 Å) and one longer (2.39 Å) Ni–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to three equivalent Sr and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAs2 by Materials Project

TaAs2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to eight As+2.50- atoms. There are a spread of Ta–As bond distances ranging from 2.68–2.76 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and three equivalent As+2.50- atoms. There are one shorter (2.47 Å) and two longer (2.88 Å) As–As bond lengths. In the second As+2.50- site, As+2.50- is bonded in a 5-coordinate geometry to five equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZnPd by Materials Project

PrPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (3.03 Å) and one longer (3.06 Å) Pr–Pd bond lengths. There are two shorter (3.30 Å) and four longer (3.34 Å) Pr–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.90 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Au4 by Materials Project

Nd3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Nd–Au bond distances ranging from 3.00–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a distorted octahedral geometry to six equivalent Nd atoms. In the second Au site, Au is bonded in a 7-coordinate geometry to seven equivalent Nd atoms. In the third Au site, Au is bonded in a 6-coordinate geometry to six equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTaO4 by Materials Project

LuTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.43 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiPb by Materials Project

LuNiPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Ni and six equivalent Pb atoms. There are four shorter (2.96 Å) and one longer (2.99 Å) Lu–Ni bond lengths. There are two shorter (3.12 Å) and four longer (3.25 Å) Lu–Pb bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Pb atoms. All Ni–Pb bond lengths are 2.77 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Pb atoms. All Ni–Pb bond lengths are 2.75 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Lu and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.53 Å) and four longer (2.65 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(ZnSn)2 by Materials Project

EuZn2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight Zn and eight Sn atoms. There are four shorter (3.54 Å) and four longer (3.61 Å) Eu–Zn bond lengths. There are four shorter (3.51 Å) and four longer (3.72 Å) Eu–Sn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Eu and four equivalent Sn atoms to form distorted ZnEu4Sn4 tetrahedra that share corners with twelve equivalent SnEu4Zn4 tetrahedra, edges with two equivalent SnEu4Zn4 tetrahedra, edges with four equivalent ZnEu4Sn4 tetrahedra, and faces with four equivalent ZnEu4Sn4 tetrahedra. All Zn–Sn bond lengths are 2.76 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are one shorter (2.60 Å) and four longer (2.80 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Eu and four equivalent Zn atoms to form distorted SnEu4Zn4 tetrahedra that share corners with twelve equivalent ZnEu4Sn4 tetrahedra, edges with two equivalent ZnEu4Sn4 tetrahedra, edges with four equivalent SnEu4Zn4 tetrahedra, and faces with four equivalent SnEu4Zn4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Eu and five Zn atoms.

36 MATERIALS SCIENCE↗