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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3LuSi2O7 by Materials Project

Na3LuSi2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, corners with two equivalent NaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.25 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with six equivalent NaO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Lu(SiO3)4 by Materials Project

Na5Lu(SiO3)4 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.90 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.48 Å) and three longer (2.55 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.01 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. In the seventh Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.44 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.24 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 NaO6 octahedra, a cornercorner with one LuO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO6 octahedra, corners with two NaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded to two Na1+, one Lu3+, and one Si4+ atom to form distorted corner-sharing ONa2LuSi tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Lu3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLuSiO4 by Materials Project

NaLuSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, an edgeedge with one LuO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. 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 distorted rectangular see-saw-like geometry to one Na1+, two equivalent Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Lu(SiO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗