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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Si8C3 by Materials Project

Si8C3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Si8C3 clusters. In two of the Si8C3 clusters, there are eight inequivalent Si1+ sites. In the first Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.91 Å. In the second Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the third Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) Si–C bond length. In the fourth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.93 Å. In the fifth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.86 Å. In the sixth Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Si–C bond length. In the seventh Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Si–C bond length. In the eighth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.94 Å. There are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a rectangular see-saw-like geometry to four Si1+ atoms. In the second C+2.67- site, C+2.67- is bonded in a rectangular see-saw-like geometry to four Si1+ atoms. In the third C+2.67- site, C+2.67- is bonded in a rectangular see-saw-like geometry to four Si1+ atoms. In two of the Si8C3 clusters, there are eight inequivalent Si1+ sites. In the first Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.93 Å. In the second Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. In the third Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Si–C bond length. In the fourth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.86 Å. In the fifth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.87 Å. In the sixth Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.90 Å) and one longer (2.08 Å) Si–C bond length. In the seventh Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Si–C bond length. In the eighth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.92 Å. There are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a distorted tetrahedral geometry to four Si1+ atoms. In the second C+2.67- site, C+2.67- is bonded in a distorted rectangular see-saw-like geometry to four Si1+ atoms. In the third C+2.67- site, C+2.67- is bonded in a tetrahedral geometry to four Si1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Si8C3 by Materials Project

Si8C3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Si8C3 clusters. In two of the Si8C3 clusters, there are eight inequivalent Si1+ sites. In the first Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.90 Å. In the second Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Si–C bond length. In the third Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.89 Å) and one longer (1.93 Å) Si–C bond length. In the fourth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.95 Å. In the fifth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.89 Å. In the sixth Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.91 Å) and one longer (1.93 Å) Si–C bond length. In the seventh Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.90 Å) and one longer (1.92 Å) Si–C bond length. In the eighth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.90 Å. There are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded to four Si1+ atoms to form edge-sharing CSi4 tetrahedra. In the second C+2.67- site, C+2.67- is bonded to four Si1+ atoms to form distorted edge-sharing CSi4 trigonal pyramids. In the third C+2.67- site, C+2.67- is bonded in a rectangular see-saw-like geometry to four Si1+ atoms. In two of the Si8C3 clusters, there are eight inequivalent Si1+ sites. In the first Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.86 Å. In the second Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.92 Å) and one longer (1.98 Å) Si–C bond length. In the third Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.86 Å) and one longer (1.97 Å) Si–C bond length. In the fourth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.90 Å. In the fifth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.93 Å. In the sixth Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.88 Å) and one longer (1.94 Å) Si–C bond length. In the seventh Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Si–C bond length. In the eighth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.94 Å. There are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded to four Si1+ atoms to form distorted edge-sharing CSi4 tetrahedra. In the second C+2.67- site, C+2.67- is bonded to four Si1+ atoms to form distorted edge-sharing CSi4 trigonal pyramids. In the third C+2.67- site, C+2.67- is bonded to four Si1+ atoms to form edge-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗