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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YH3 by Materials Project

YH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Y–H bond distances ranging from 2.14–2.50 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing HY4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH3 by Materials Project

YH3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to fourteen H1- atoms. There are a spread of Y–H bond distances ranging from 2.13–2.59 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Y3+ atoms to form HY6 octahedra that share corners with twelve equivalent HY6 octahedra, corners with eighteen equivalent HY4 tetrahedra, edges with six equivalent HY6 octahedra, edges with six equivalent HY4 tetrahedra, faces with two equivalent HY6 octahedra, and faces with six equivalent HY4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form HY4 tetrahedra that share corners with nine equivalent HY6 octahedra, corners with nineteen equivalent HY4 tetrahedra, edges with three equivalent HY6 octahedra, edges with three equivalent HY4 tetrahedra, faces with three equivalent HY6 octahedra, and a faceface with one HY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH3 by Materials Project

YH3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Y–H bond distances ranging from 2.14–2.54 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to four equivalent Y3+ atoms. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form distorted corner-sharing HY4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the fourth H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH3(CO2)3 by Materials Project

Y(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.54 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diverse high-pressure chemistry in Y-NH 3 BH 3 and Y–paraffin oil systems

The yttrium-hydrogen system has gained attention because of near-ambient temperature superconductivity reports in yttrium hydrides at high pressures. We conducted a study using synchrotron single-crystal x-ray diffraction (SCXRD) at 87 to 171 GPa, resulting in the discovery of known (two YH3 phases) and five previously unknown yttrium hydrides. These were synthesized in diamond anvil cells by laser heating yttrium with hydrogen-rich precursors—ammonia borane or paraffin oil. The arrangements of yttrium atoms in the crystal structures of new phases were determined on the basis of SCXRD, and the hydrogen content estimations based on empirical relations and ab initio calculations revealed the following compounds: Y 3 H 11 , Y 2 H 9 , Y 4 H 23 , Y 13 H 75 , and Y 4 H 25 . The study also uncovered a carbide (YC 2 ) and two yttrium allotropes. Complex phase diversity, variable hydrogen content in yttrium hydrides, and their metallic nature, as revealed by ab initio calculations, underline the challenges in identifying superconducting phases and understanding electronic transitions in high-pressure synthesized materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗