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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K4Si23 by Materials Project

K4Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to twenty Si+0.17- atoms. There are eight shorter (3.31 Å) and twelve longer (3.40 Å) K–Si bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Si+0.17- atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Si+0.17- atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. There are ten inequivalent Si+0.17- sites. In the first Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the second Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the third Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the fourth Si+0.17- site, Si+0.17- is bonded to four K1+ and four Si+0.17- atoms to form a mixture of distorted corner and edge-sharing SiK4Si4 tetrahedra. The Si–Si bond length is 2.42 Å. In the fifth Si+0.17- site, Si+0.17- is bonded to four equivalent K1+ and four equivalent Si+0.17- atoms to form distorted corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the sixth Si+0.17- site, Si+0.17- is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Si+0.17- atoms. In the seventh Si+0.17- site, Si+0.17- is bonded in a 5-coordinate geometry to one K1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eighth Si+0.17- site, Si+0.17- is bonded in a 5-coordinate geometry to one K1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. In the tenth Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Si92 by Materials Project

K15Si92 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of K–Si bond distances ranging from 3.32–3.41 Å. In the second K site, K is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of K–Si bond distances ranging from 3.31–3.41 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. In the fifth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the sixth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the seventh K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four K and four Si atoms. All Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.41 Å. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to four K and four Si atoms. All Si–Si bond lengths are 2.42 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. Both Si–Si bond lengths are 2.39 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.46 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms. The Si–Si bond length is 2.34 Å. In the eighteenth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms. The Si–Si bond length is 2.33 Å. 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 in a 8-coordinate geometry to one K and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSi by Materials Project

KSi crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent Si atoms. There are a spread of K–Si bond distances ranging from 3.51–3.64 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of K–Si bond distances ranging from 3.50–3.65 Å. Si is bonded in a 10-coordinate geometry to seven K and three equivalent Si atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗