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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 3-coordinate geometry to one C1- and two N3- atoms. The Ga–C bond length is 1.90 Å. There is one shorter (1.88 Å) and one longer (1.95 Å) Ga–N bond length. In the second Ga3+ site, Ga3+ is bonded to one C1- and three N3- atoms to form GaCN3 trigonal pyramids that share a cornercorner with one SiC3N tetrahedra and an edgeedge with one GaCN3 trigonal pyramid. The Ga–C bond length is 2.01 Å. There are two shorter (1.95 Å) and one longer (2.23 Å) Ga–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C1- and one N3- atom to form distorted SiC3N tetrahedra that share a cornercorner with one GaCN3 trigonal pyramid. There are a spread of Si–C bond distances ranging from 1.85–1.93 Å. The Si–N bond length is 1.73 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C1- and one N3- atom. There is one shorter (1.82 Å) and two longer (1.83 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are eight inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted trigonal planar geometry to one Ga3+, one Si4+, and one C1- atom. The C–C bond length is 1.35 Å. In the second C1- site, C1- is bonded in a 3-coordinate geometry to one Ga3+, one Si4+, and one C1- atom. The C–C bond length is 1.36 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 3-coordinate geometry to three C1- atoms. There is one shorter (1.39 Å) and one longer (1.57 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 1-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.41 Å) and one longer (1.50 Å) C–C bond length. In the seventh C1- site, C1- is bonded in a 1-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.42 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 3-coordinate geometry to two Ga3+ and one Si4+ atom. In the second N3- site, N3- is bonded to three Ga3+ and one Si4+ atom to form edge-sharing NGa3Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaSi3C3N by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaSiCN by Materials Project

GaN(SiC) is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ga3+ is bonded to three equivalent C4- and one N3- atom to form GaC3N tetrahedra that share corners with six equivalent GaC3N tetrahedra and corners with six equivalent SiCN3 tetrahedra. There is two shorter (1.94 Å) and one longer (1.95 Å) Ga–C bond length. The Ga–N bond length is 2.26 Å. Si4+ is bonded to one C4- and three equivalent N3- atoms to form SiCN3 tetrahedra that share corners with six equivalent GaC3N tetrahedra and corners with six equivalent SiCN3 tetrahedra. The Si–C bond length is 1.77 Å. There is one shorter (1.87 Å) and two longer (1.90 Å) Si–N bond length. C4- is bonded to three equivalent Ga3+ and one Si4+ atom to form CGa3Si tetrahedra that share corners with six equivalent CGa3Si tetrahedra and corners with six equivalent NGaSi3 tetrahedra. N3- is bonded to one Ga3+ and three equivalent Si4+ atoms to form NGaSi3 tetrahedra that share corners with six equivalent CGa3Si tetrahedra and corners with six equivalent NGaSi3 tetrahedra.

36 MATERIALS SCIENCE↗