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At least 163 records · Page 9
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DOE OSTI2020

Materials Data on Yb(SiPd)2 by Materials Project

YbPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.21 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.36 Å.

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DOE OSTI2020

Materials Data on Yb(MnSb)2 by Materials Project

YbMn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.74 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Mn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(SiPt)2 by Materials Project

YbPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with sixteen equivalent PtSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with eight equivalent PtSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.22 Å. Pt3+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent PtSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent PtSi4 tetrahedra. All Pt–Si bond lengths are 2.46 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Pt3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbHg6As4Br7 by Materials Project

YbHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent BrHg6Br6 cuboctahedra. All Yb–Br bond lengths are 2.87 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+1.75- and five Br1- atoms. Both Hg–As bond lengths are 2.62 Å. There are a spread of Hg–Br bond distances ranging from 3.18–3.60 Å. There are two inequivalent As+1.75- sites. In the first As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent AsHg3As tetrahedra and a faceface with one BrHg6Br6 cuboctahedra. The As–As bond length is 2.48 Å. In the second As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent BrHg6Br6 cuboctahedra and corners with three equivalent AsHg3As tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Yb2+, four equivalent Hg2+, and one Br1- atom. The Br–Br bond length is 3.69 Å. In the second Br1- site, Br1- is bonded to six equivalent Hg2+ and six equivalent Br1- atoms to form distorted BrHg6Br6 cuboctahedra that share corners with six equivalent YbBr6 octahedra, corners with six equivalent AsHg3As tetrahedra, and faces with two equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 30°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYbBr3 by Materials Project

CsYbBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent YbBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent YbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(PRu)2 by Materials Project

Yb(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Yb–P bond lengths are 3.14 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.34 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Ru2+, and one P3- atom. The P–P bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(CrSi)2 by Materials Project

Yb(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 2.98 Å. Cr3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Cr3+, and one Si4- atom. The Si–Si bond length is 2.48 Å.

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DOE OSTI2020

Materials Data on YbNiSb by Materials Project

YbNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with six equivalent YbSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent YbSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Sb bond lengths are 3.19 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form distorted NiSb4 tetrahedra that share corners with twelve equivalent YbSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent YbSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.76 Å. Sb3- is bonded in a distorted q6 geometry to six equivalent Yb2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPt by Materials Project

YbPt crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms. There are a spread of Yb–Pt bond distances ranging from 2.92–3.02 Å. Pt2- is bonded in a 7-coordinate geometry to seven equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(NiP)2 by Materials Project

YbNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent P3- atoms to form YbP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, edges with eight equivalent NiP4 tetrahedra, and faces with four equivalent YbP8 hexagonal bipyramids. All Yb–P bond lengths are 2.97 Å. Ni2+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent YbP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbI2 by Materials Project

YbI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one YbI2 sheet oriented in the (0, 0, 1) direction. Yb2+ is bonded to six equivalent I1- atoms to form edge-sharing YbI6 octahedra. All Yb–I bond lengths are 3.15 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbBr2 by Materials Project

YbBr2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are four shorter (2.90 Å) and two longer (2.92 Å) Yb–Br bond lengths. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbNi2B2C by Materials Project

YbNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Yb–C bond lengths are 2.54 Å. Ni1+ is bonded to four equivalent B atoms to form NiB4 tetrahedra that share corners with four equivalent CYb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Ni–B bond lengths are 2.07 Å. B is bonded in a distorted single-bond geometry to four equivalent Ni1+ and one C4- atom. The B–C bond length is 1.46 Å. C4- is bonded to four equivalent Yb2+ and two equivalent B atoms to form distorted CYb4B2 octahedra that share corners with four equivalent CYb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CYb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbH2 by Materials Project

YbH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Yb–H bond lengths are 2.34 Å. H1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2YbS4 by Materials Project

YbTb2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent TbS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent TbS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (3.02 Å) Yb–S bond lengths. Tb3+ is bonded to eight equivalent S2- atoms to form distorted TbS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent TbS8 hexagonal bipyramids, edges with four equivalent TbS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent TbS8 hexagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.77–3.01 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Tb3+ atoms to form a mixture of distorted edge, face, and corner-sharing STb4Yb2 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(NdS2)2 by Materials Project

Yb(NdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.07 Å) Yb–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.08 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(YS2)2 by Materials Project

Yb(YS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent YS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent YS8 hexagonal bipyramids. There are four shorter (2.80 Å) and four longer (3.02 Å) Yb–S bond lengths. Y3+ is bonded to eight equivalent S2- atoms to form distorted YS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent YS8 hexagonal bipyramids, edges with four equivalent YS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent YS8 hexagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.75–3.01 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(HoS2)2 by Materials Project

Yb(HoS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent HoS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent HoS8 hexagonal bipyramids. There are four shorter (2.80 Å) and four longer (3.00 Å) Yb–S bond lengths. Ho3+ is bonded to eight equivalent S2- atoms to form distorted HoS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent HoS8 hexagonal bipyramids, edges with four equivalent HoS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent HoS8 hexagonal bipyramids. There are a spread of Ho–S bond distances ranging from 2.74–2.98 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Ho3+ atoms to form a mixture of distorted corner, edge, and face-sharing SYb2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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