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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb2SiO5 by Materials Project

Yb2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.62 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.28 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Si2O7 by Materials Project

Yb2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent YbO6 octahedra. There are two shorter (2.30 Å) and four longer (2.35 Å) Yb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent YbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3SiO by Materials Project

Yb3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.10–3.52 Å. Both Yb–O bond lengths are 2.34 Å. In the second Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.09–3.50 Å. Both Yb–O bond lengths are 2.34 Å. Si4- is bonded to twelve Yb2+ atoms to form distorted SiYb12 cuboctahedra that share corners with twelve equivalent SiYb12 cuboctahedra, faces with six equivalent SiYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O2- is bonded to six Yb2+ atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent SiYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3SiO by Materials Project

Yb3SiO is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.17–3.42 Å. Both Yb–O bond lengths are 2.33 Å. In the second Yb2+ site, Yb2+ is bonded in a linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.20–3.38 Å. Both Yb–O bond lengths are 2.33 Å. Si4- is bonded to twelve Yb2+ atoms to form SiYb12 cuboctahedra that share corners with twelve equivalent SiYb12 cuboctahedra, faces with six equivalent SiYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O2- is bonded to six Yb2+ atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent SiYb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–6°.

36 MATERIALS SCIENCE↗