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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3YbSi2O7 by Materials Project

K3YbSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.76 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.04 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.96 Å) and three longer (3.06 Å) K–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Yb–O bond lengths are 2.37 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one YbO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Yb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Yb3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Yb2Si8O21 by Materials Project

K4Yb2Si8O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.37 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.29 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.42 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Yb3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Yb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Yb3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Yb3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Yb3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗