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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4Si23 by Materials Project

Na4Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.17- atoms. All Na–Si bond lengths are 3.45 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to twenty Si+0.17- atoms. There are eight shorter (3.27 Å) and twelve longer (3.37 Å) Na–Si bond lengths. There are three inequivalent Si+0.17- sites. In the first Si+0.17- site, Si+0.17- is bonded in a distorted pentagonal planar geometry to one Na1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si+0.17- site, Si+0.17- is bonded in a tetrahedral geometry to four equivalent Si+0.17- atoms. All Si–Si bond lengths are 2.39 Å. In the third Si+0.17- site, Si+0.17- is bonded in a 4-coordinate geometry to three Na1+ and four Si+0.17- atoms. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi by Materials Project

NaSi crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.01–3.40 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Na–Si bond distances ranging from 2.88–3.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Na and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Na and three Si atoms. The Si–Si bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Si51 by Materials Project

(Na)3Na4Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na4Si51 framework. In the Na4Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.40 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.39 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.39 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the seventh Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the eighth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.41 Å. In the ninth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.38 Å. In the tenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.37 Å. In the eleventh Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the thirteenth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.38 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.37 Å. In the twenty-first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. In the twenty-second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-fourth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-fifth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-sixth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-seventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi34 by Materials Project

Na(Si)34 is beta beryllia-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one Si framework. In the Si framework, there are six inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the third Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Si34 by Materials Project

(Na)2NaSi34 is Matlockite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of six sodium molecules and one NaSi34 framework. In the NaSi34 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a distorted pentagonal planar geometry to one Na and four Si atoms. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Si17 by Materials Project

NaNa2Si17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one Na2Si17 framework. In the Na2Si17 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. All Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Si34 by Materials Project

(Na)2Na3Si34 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of six sodium molecules and one Na3Si34 framework. In the Na3Si34 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.40 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. There are three shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. In the fourth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. Both Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Si by Materials Project

Na3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing NaNa4Si4 tetrahedra. All Na–Na bond lengths are 3.17 Å. All Na–Si bond lengths are 3.17 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi68 by Materials Project

Na(Si)68 is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three sodium molecules and one Si framework. In the Si framework, there are twenty-three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.38 Å. In the eleventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the fifteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the sixteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the seventeenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the eighteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the nineteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twentieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twenty-first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the twenty-second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twenty-third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Si51 by Materials Project

(Na)3Na2Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na2Si51 framework. In the Na2Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. All Si–Si bond lengths are 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the twenty-first Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.36 Å. In the twenty-second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å. In the twenty-third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.36 Å. In the twenty-fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-seventh Si site, Si is bonded in a tetrahedral geometry to four Si atoms. The Si–Si bond length is 2.40 Å. In the twenty-eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.41 Å. In the twenty-ninth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. In the thirtieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi6 by Materials Project

NaSi6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to fourteen Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. There are two shorter (2.38 Å) and two longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.38 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗