Materials Data on GaSiC4N by Materials Project

GaSiC4N crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a rectangular see-saw-like geometry to one C1- and three N3- atoms. The Ga–C bond length is 1.89 Å. There are a spread of Ga–N bond distances ranging from 1.97–2.11 Å. In the second Ga3+ site, Ga3+ is bonded in a rectangular see-saw-like geometry to one C1- and three N3- atoms. The Ga–C bond length is 1.88 Å. There are a spread of Ga–N bond distances ranging from 2.00–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to two C1- and one N3- atom. There is one shorter (1.75 Å) and one longer (1.93 Å) Si–C bond length. The Si–N bond length is 1.68 Å. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two C1- and one N3- atom. There is one shorter (1.91 Å) and one longer (1.99 Å) Si–C bond length. The Si–N bond length is 1.83 Å. There are eight inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one C1- atom. The C–C bond length is 1.30 Å. In the second C1- site, C1- is bonded in a linear geometry to one Ga3+ and one C1- atom. The C–C bond length is 1.32 Å. In the third C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.44 Å. In the fourth C1- site, C1- is bonded in a 4-coordinate geometry to three C1- atoms. There is one shorter (1.43 Å) and one longer (1.50 Å) C–C bond length. In the fifth C1- site, C1- is bonded in a distorted T-shaped geometry to one Si4+ and two equivalent C1- atoms. In the sixth C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.41 Å) and one longer (1.45 Å) C–C bond length. In the seventh C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.45 Å. In the eighth C1- site, C1- is bonded in a 2-coordinate geometry to three C1- atoms. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ga3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ga3+ and one Si4+ atom.