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At least 1,621 records · Page 90
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DOE OSTI2020

Materials Data on ErH3 by Materials Project

ErH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Er3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Er–H bond distances ranging from 2.11–2.47 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. In the second H1- site, H1- is bonded to four equivalent Er3+ atoms to form a mixture of distorted corner, edge, and face-sharing HEr4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNi2B2C by Materials Project

CeNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.57 Å. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CCe4B2 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 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Ce4+ and two equivalent B3- atoms to form distorted CCe4B2 octahedra that share corners with four equivalent CCe4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CCe4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa4AuO8 by Materials Project

La4LiAuO8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.78 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.78 Å) La–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve equivalent OLiLa4Au octahedra, corners with four equivalent OLa4 tetrahedra, edges with two equivalent OLiLa4Au octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to one Li1+, four La3+, and one Au3+ atom to form distorted OLiLa4Au octahedra that share corners with two equivalent OLiLa4Au octahedra, corners with twelve equivalent OLa4 tetrahedra, edges with two equivalent OLiLa4Au octahedra, edges with two equivalent OLa4 tetrahedra, and faces with four equivalent OLiLa4Au octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCo2B2C by Materials Project

PrCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Pr–C bond lengths are 2.61 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CPr4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Co–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Pr3+ and two equivalent B3- atoms to form distorted CPr4B2 octahedra that share corners with four equivalent CPr4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CPr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdNi2B2C by Materials Project

GdNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Gd–C bond lengths are 2.54 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CGd4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–B bond lengths are 2.09 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Gd3+ and two equivalent B3- atoms to form distorted CGd4B2 octahedra that share corners with four equivalent CGd4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CGd4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNi2B2C by Materials Project

PrNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Pr–C bond lengths are 2.63 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CPr4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–B bond lengths are 2.11 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Pr3+ and two equivalent B3- atoms to form distorted CPr4B2 octahedra that share corners with four equivalent CPr4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CPr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNi2B2C by Materials Project

ErNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Er–C bond lengths are 2.48 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CEr4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Er3+ and two equivalent B3- atoms to form distorted CEr4B2 octahedra that share corners with four equivalent CEr4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNi2B2C by Materials Project

DyNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Dy–C bond lengths are 2.51 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CDy4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Dy3+ and two equivalent B3- atoms to form distorted CDy4B2 octahedra that share corners with four equivalent CDy4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CDy4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNi2B2C by Materials Project

LuNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Lu–C bond lengths are 2.45 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CLu4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Lu3+ and two equivalent B3- atoms to form distorted CLu4B2 octahedra that share corners with four equivalent CLu4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CLu4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNi2B2C by Materials Project

YNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Y–C bond lengths are 2.51 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CY4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.09 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Y3+ and two equivalent B3- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNi2B2C by Materials Project

HoNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ho–C bond lengths are 2.50 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CHo4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Ho3+ and two equivalent B3- atoms to form distorted CHo4B2 octahedra that share corners with four equivalent CHo4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CHo4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNi2B2C by Materials Project

TmNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Tm–C bond lengths are 2.47 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CTm4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Tm3+ and two equivalent B3- atoms to form distorted CTm4B2 octahedra that share corners with four equivalent CTm4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTm4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCo2B2C by Materials Project

CeCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.57 Å. Co2+ is bonded to four equivalent B3- atoms to form distorted CoB4 tetrahedra that share corners with four equivalent CCe4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Co–B bond lengths are 2.06 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co2+ and one C2- atom. The B–C bond length is 1.52 Å. C2- is bonded to four equivalent Ce4+ and two equivalent B3- atoms to form distorted CCe4B2 octahedra that share corners with four equivalent CCe4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CCe4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo2B2C by Materials Project

YCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Y–C bond lengths are 2.50 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CY4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Co–B bond lengths are 2.07 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Y3+ and two equivalent B3- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCo2B2C by Materials Project

TmCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Tm–C bond lengths are 2.46 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CTm4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Co–B bond lengths are 2.06 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Tm3+ and two equivalent B3- atoms to form distorted CTm4B2 octahedra that share corners with four equivalent CTm4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CTm4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCo2B2C by Materials Project

GdCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Gd–C bond lengths are 2.52 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CGd4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–B bond lengths are 2.07 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Gd3+ and two equivalent B3- atoms to form distorted CGd4B2 octahedra that share corners with four equivalent CGd4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CGd4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(Cu3O4)2 by Materials Project

In(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.17+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.17+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Hg2PdCl8 by Materials Project

PdHg2Tl2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Hg2+ is bonded in a distorted linear geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.23 Å. Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+, one Hg2+, and three equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗