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DOE OSTI2020

Materials Data on CsI4 by Materials Project

CsI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.49 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two I atoms. There are one shorter (2.85 Å) and one longer (3.34 Å) I–I bond lengths. In the second I site, I is bonded to three equivalent Cs and two I atoms to form a mixture of distorted edge and corner-sharing ICs3I2 trigonal bipyramids. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 3-coordinate geometry to one Cs and two I atoms. The I–I bond length is 2.90 Å. In the fourth I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.89 Å. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the seventh Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the eighth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the ninth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the tenth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the eleventh Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the twelfth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the thirteenth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. There are thirteen inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the sixth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the seventh C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the eighth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the ninth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the tenth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the eleventh C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the twelfth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the thirteenth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the seventh Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the eighth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the sixth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the seventh C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the eighth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-4H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the sixth Si4+ site, Si4+ is bonded to four equivalent C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the third C4- site, C4- is bonded to four equivalent Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the sixth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si4CN6 by Materials Project

Y2Si4N6C crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form distorted YN6 pentagonal pyramids that share corners with ten SiCN3 tetrahedra, an edgeedge with one YN6 pentagonal pyramid, and an edgeedge with one SiCN3 tetrahedra. There are a spread of Y–N bond distances ranging from 2.35–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Y–N bond distances ranging from 2.34–2.90 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent YN6 pentagonal pyramids, corners with six SiCN3 tetrahedra, and an edgeedge with one YN6 pentagonal pyramid. The Si–C bond length is 1.91 Å. There is two shorter (1.75 Å) and one longer (1.77 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent YN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.91 Å. There are a spread of Si–N bond distances ranging from 1.73–1.76 Å. In the third Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent YN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.92 Å. There is one shorter (1.74 Å) and two longer (1.76 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent YN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.88 Å. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. C4- is bonded to four Si4+ atoms to form CSi4 tetrahedra that share corners with six NY2Si2 tetrahedra and corners with four NY2Si2 trigonal pyramids. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to two Y3+ and two Si4+ atoms to form distorted NY2Si2 trigonal pyramids that share corners with two equivalent CSi4 tetrahedra, corners with six NY2Si2 tetrahedra, a cornercorner with one NY2Si2 trigonal pyramid, an edgeedge with one NY2Si2 tetrahedra, and an edgeedge with one NY2Si2 trigonal pyramid. In the second N3- site, N3- is bonded to two Y3+ and two Si4+ atoms to form distorted NY2Si2 trigonal pyramids that share corners with two equivalent CSi4 tetrahedra, corners with six NY2Si2 tetrahedra, a cornercorner with one NY2Si2 trigonal pyramid, an edgeedge with one NY2Si2 tetrahedra, and an edgeedge with one NY2Si2 trigonal pyramid. In the third N3- site, N3- is bonded to two Y3+ and two Si4+ atoms to form distorted NY2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with six NY2Si2 tetrahedra, corners with three NY2Si2 trigonal pyramids, and an edgeedge with one NY2Si2 trigonal pyramid. In the fourth N3- site, N3- is bonded to two equivalent Y3+ and two Si4+ atoms to form distorted NY2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NY2Si2 tetrahedra, corners with five NY2Si2 trigonal pyramids, and an edgeedge with one NY2Si2 tetrahedra. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded to two equivalent Y3+ and two Si4+ atoms to form distorted NY2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NY2Si2 tetrahedra, corners with four NY2Si2 trigonal pyramids, an edgeedge with one NY2Si2 tetrahedra, and an edgeedge with one NY2Si2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Si4CN6 by Materials Project

Tb2Si4CN6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six N3- atoms to form distorted TbN6 pentagonal pyramids that share corners with ten SiCN3 tetrahedra, an edgeedge with one TbN6 pentagonal pyramid, and an edgeedge with one SiCN3 tetrahedra. There are a spread of Tb–N bond distances ranging from 2.36–2.63 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tb–N bond distances ranging from 2.34–2.98 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent TbN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.92 Å. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. In the second Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent TbN6 pentagonal pyramids, corners with six SiCN3 tetrahedra, and an edgeedge with one TbN6 pentagonal pyramid. The Si–C bond length is 1.91 Å. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the third Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent TbN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.88 Å. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent TbN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.91 Å. There are a spread of Si–N bond distances ranging from 1.73–1.76 Å. C4- is bonded to four Si4+ atoms to form CSi4 tetrahedra that share corners with six NTb2Si2 tetrahedra and corners with four NTb2Si2 trigonal pyramids. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Tb3+ and two Si4+ atoms to form distorted NTb2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NTb2Si2 tetrahedra, corners with four NTb2Si2 trigonal pyramids, an edgeedge with one NTb2Si2 tetrahedra, and an edgeedge with one NTb2Si2 trigonal pyramid. In the second N3- site, N3- is bonded to two Tb3+ and two Si4+ atoms to form distorted NTb2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with six NTb2Si2 tetrahedra, corners with three NTb2Si2 trigonal pyramids, and an edgeedge with one NTb2Si2 trigonal pyramid. In the third N3- site, N3- is bonded to two Tb3+ and two Si4+ atoms to form distorted NTb2Si2 trigonal pyramids that share corners with two equivalent CSi4 tetrahedra, corners with six NTb2Si2 tetrahedra, a cornercorner with one NTb2Si2 trigonal pyramid, an edgeedge with one NTb2Si2 tetrahedra, and an edgeedge with one NTb2Si2 trigonal pyramid. In the fourth N3- site, N3- is bonded to two Tb3+ and two Si4+ atoms to form distorted NTb2Si2 trigonal pyramids that share corners with two equivalent CSi4 tetrahedra, corners with six NTb2Si2 tetrahedra, a cornercorner with one NTb2Si2 trigonal pyramid, an edgeedge with one NTb2Si2 tetrahedra, and an edgeedge with one NTb2Si2 trigonal pyramid. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Tb3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded to two equivalent Tb3+ and two Si4+ atoms to form distorted NTb2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NTb2Si2 tetrahedra, corners with five NTb2Si2 trigonal pyramids, and an edgeedge with one NTb2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si4CN6 by Materials Project

Er2Si4CN6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six N3- atoms to form distorted ErN6 pentagonal pyramids that share corners with ten SiCN3 tetrahedra, an edgeedge with one ErN6 pentagonal pyramid, and an edgeedge with one SiCN3 tetrahedra. There are a spread of Er–N bond distances ranging from 2.32–2.60 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Er–N bond distances ranging from 2.31–2.95 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent ErN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.91 Å. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the second Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent ErN6 pentagonal pyramids, corners with six SiCN3 tetrahedra, and an edgeedge with one ErN6 pentagonal pyramid. The Si–C bond length is 1.90 Å. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the third Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent ErN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.87 Å. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent ErN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.90 Å. There are a spread of Si–N bond distances ranging from 1.73–1.76 Å. C4- is bonded to four Si4+ atoms to form CSi4 tetrahedra that share corners with six NEr2Si2 tetrahedra and corners with four NEr2Si2 trigonal pyramids. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Er3+ and two Si4+ atoms to form distorted NEr2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NEr2Si2 tetrahedra, corners with four NEr2Si2 trigonal pyramids, an edgeedge with one NEr2Si2 tetrahedra, and an edgeedge with one NEr2Si2 trigonal pyramid. In the second N3- site, N3- is bonded to two Er3+ and two Si4+ atoms to form distorted NEr2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with six NEr2Si2 tetrahedra, corners with three NEr2Si2 trigonal pyramids, and an edgeedge with one NEr2Si2 trigonal pyramid. In the third N3- site, N3- is bonded to two Er3+ and two Si4+ atoms to form distorted NEr2Si2 trigonal pyramids that share corners with two equivalent CSi4 tetrahedra, corners with six NEr2Si2 tetrahedra, a cornercorner with one NEr2Si2 trigonal pyramid, an edgeedge with one NEr2Si2 tetrahedra, and an edgeedge with one NEr2Si2 trigonal pyramid. In the fourth N3- site, N3- is bonded to two Er3+ and two Si4+ atoms to form distorted NEr2Si2 trigonal pyramids that share corners with two equivalent CSi4 tetrahedra, corners with six NEr2Si2 tetrahedra, a cornercorner with one NEr2Si2 trigonal pyramid, an edgeedge with one NEr2Si2 tetrahedra, and an edgeedge with one NEr2Si2 trigonal pyramid. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Er3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded to two equivalent Er3+ and two Si4+ atoms to form distorted NEr2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NEr2Si2 tetrahedra, corners with five NEr2Si2 trigonal pyramids, and an edgeedge with one NEr2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four equivalent C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four equivalent Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Si4CN6 by Materials Project

Gd2Si4CN6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Gd–N bond distances ranging from 2.36–2.98 Å. In the second Gd3+ site, Gd3+ is bonded to six N3- atoms to form distorted GdN6 pentagonal pyramids that share corners with ten SiCN3 tetrahedra, an edgeedge with one GdN6 pentagonal pyramid, and an edgeedge with one SiCN3 tetrahedra. There are a spread of Gd–N bond distances ranging from 2.38–2.65 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent GdN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.89 Å. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent GdN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.93 Å. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. In the third Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with three equivalent GdN6 pentagonal pyramids and corners with six SiCN3 tetrahedra. The Si–C bond length is 1.92 Å. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the fourth Si4+ site, Si4+ is bonded to one C4- and three N3- atoms to form SiCN3 tetrahedra that share corners with two equivalent GdN6 pentagonal pyramids, corners with six SiCN3 tetrahedra, and an edgeedge with one GdN6 pentagonal pyramid. The Si–C bond length is 1.92 Å. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. C4- is bonded to four Si4+ atoms to form CSi4 tetrahedra that share corners with six NGd2Si2 tetrahedra and corners with two equivalent NGd2Si2 trigonal pyramids. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Gd3+ and two Si4+ atoms to form distorted NGd2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NGd2Si2 tetrahedra, corners with two equivalent NGd2Si2 trigonal pyramids, and an edgeedge with one NGd2Si2 tetrahedra. In the second N3- site, N3- is bonded to two Gd3+ and two Si4+ atoms to form distorted NGd2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with six NGd2Si2 tetrahedra, a cornercorner with one NGd2Si2 trigonal pyramid, and an edgeedge with one NGd2Si2 trigonal pyramid. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Gd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded to two Gd3+ and two Si4+ atoms to form distorted NGd2Si2 trigonal pyramids that share corners with two equivalent CSi4 tetrahedra, corners with six NGd2Si2 tetrahedra, and an edgeedge with one NGd2Si2 tetrahedra. In the fifth N3- site, N3- is bonded to two equivalent Gd3+ and two Si4+ atoms to form distorted NGd2Si2 tetrahedra that share corners with two equivalent CSi4 tetrahedra, corners with four NGd2Si2 tetrahedra, corners with three equivalent NGd2Si2 trigonal pyramids, and an edgeedge with one NGd2Si2 tetrahedra. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Gd3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗