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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3HoSi2O7 by Materials Project

K3HoSi2O7 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 distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.77 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.01 Å) K–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Ho–O bond lengths are 2.29 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ho–O bond lengths are 2.25 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra, a cornercorner with one HoO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. 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 Ho3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Ho3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ho(SiO3)3 by Materials Project

K3Ho(SiO3)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first 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 2.81–2.95 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.95 Å. In the third 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 3.13–3.34 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.79 Å) and two longer (2.80 Å) K–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.29 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ho3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ho3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3HoSi3O10 by Materials Project

K3HoSi3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to eleven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.07 Å. Ho is bonded to six O atoms to form HoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.20–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Ho, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to three K, one Ho, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two K, one Ho, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Ho, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one Si atom.

36 MATERIALS SCIENCE↗