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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4Sc2Si4O13 by Materials Project

Na4Sc2Si4O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.09 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.25 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.23 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 corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 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 1.62–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ScSi2O7 by Materials Project

Na3ScSi2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.37–2.50 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 2.38–2.50 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–43°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSc(SiO3)2 by Materials Project

NaScSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.01 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sc3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ScSiO5 by Materials Project

Na2ScSiO5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.79 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sc–O bond distances ranging from 2.07–2.16 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 four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one Si atom. In the second O site, O is bonded in a 6-coordinate geometry to four Na and two Sc atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Na and two Sc atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the sixth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Sc, and one Si atom. In the seventh O site, O is bonded in a distorted tetrahedral geometry to two Na, one Sc, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one Si atom.

36 MATERIALS SCIENCE↗