Materials Data on GaSi3C3N by Materials Project

Abstract

GaSi3C3N is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ga3+ is bonded to two C4- and two equivalent N3- atoms to form GaC2N2 tetrahedra that share corners with two equivalent GaC2N2 tetrahedra and corners with ten SiC3N tetrahedra. There are one shorter (2.00 Å) and one longer (2.02 Å) Ga–C bond lengths. Both Ga–N bond lengths are 2.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share corners with four equivalent GaC2N2 tetrahedra and corners with eight SiC3N tetrahedra. There is two shorter (1.88 Å) and one longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.83 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share corners with four equivalent GaC2N2 tetrahedra and corners with eight SiC3N tetrahedra. There is two shorter (1.87 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.81 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share corners with two equivalent GaC2N2 tetrahedra and corners with ten SiC3N tetrahedra. There are a spread of Si–C bond distances ranging from 1.89–1.91 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ga3+ and three Si4+ atoms to form CGaSi3 tetrahedra that share corners with four equivalent NGa2Si2 tetrahedra and corners with eight CGaSi3 tetrahedra. In the second C4- site, C4- is bonded to one Ga3+ and three Si4+ atoms to form CGaSi3 tetrahedra that share corners with four equivalent NGa2Si2 tetrahedra and corners with eight CGaSi3 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form CSi4 tetrahedra that share corners with two equivalent NGa2Si2 tetrahedra and corners with ten CGaSi3 tetrahedra. N3- is bonded to two equivalent Ga3+ and two Si4+ atoms to form NGa2Si2 tetrahedra that share corners with two equivalent NGa2Si2 tetrahedra and corners with ten CGaSi3 tetrahedra.