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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YSiNO2 by Materials Project

YSiO2N crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.42 Å. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.40 Å. There are two shorter (2.30 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.72 Å. Both Si–O bond lengths are 1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSiNO2 by Materials Project

YSiO2N crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.42 Å. There are a spread of Y–O bond distances ranging from 2.25–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.39 Å. There are a spread of Y–O bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded to two equivalent N3- and six O2- atoms to form distorted YN2O6 hexagonal bipyramids that share corners with two equivalent SiN2O2 tetrahedra and edges with four SiN2O2 tetrahedra. Both Y–N bond lengths are 2.43 Å. There are a spread of Y–O bond distances ranging from 2.30–2.65 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one YN2O6 hexagonal bipyramid, corners with two SiN2O2 tetrahedra, and an edgeedge with one YN2O6 hexagonal bipyramid. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent SiN2O2 tetrahedra and edges with two equivalent YN2O6 hexagonal bipyramids. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Y3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si3N4O3 by Materials Project

Y2Si3O3N4 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.40 Å) and two longer (2.70 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.70 Å. There is one shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Si2NO8 by Materials Project

Y4Si2NO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.72 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to one N and seven O atoms. The Y–N bond length is 2.41 Å. There are a spread of Y–O bond distances ranging from 2.24–3.04 Å. In the third Y site, Y is bonded to one N and six O atoms to form distorted YNO6 hexagonal pyramids that share corners with three SiNO3 tetrahedra, edges with two equivalent YO6 octahedra, and edges with two SiNO3 tetrahedra. The Y–N bond length is 2.42 Å. There are a spread of Y–O bond distances ranging from 2.25–2.58 Å. In the fourth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share corners with five SiNO3 tetrahedra and edges with two equivalent YNO6 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share corners with two equivalent YNO6 hexagonal pyramids, corners with two equivalent YO6 octahedra, a cornercorner with one SiNO3 tetrahedra, and an edgeedge with one YNO6 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–53°. The Si–N bond length is 1.70 Å. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to one N and three O atoms to form SiNO3 tetrahedra that share a cornercorner with one YNO6 hexagonal pyramid, corners with three equivalent YO6 octahedra, a cornercorner with one SiNO3 tetrahedra, and an edgeedge with one YNO6 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 41–62°. The Si–N bond length is 1.71 Å. There is two shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. N is bonded to two Y and two Si atoms to form distorted NY2Si2 trigonal pyramids that share corners with three OY4 tetrahedra, corners with two equivalent OY3Si trigonal pyramids, and edges with two OY4 tetrahedra. There are eight inequivalent O sites. In the first O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with five OY4 tetrahedra, a cornercorner with one NY2Si2 trigonal pyramid, edges with two OY4 tetrahedra, an edgeedge with one NY2Si2 trigonal pyramid, and an edgeedge with one OY3Si trigonal pyramid. In the second O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with four OY4 tetrahedra, a cornercorner with one NY2Si2 trigonal pyramid, a cornercorner with one OY3Si trigonal pyramid, edges with two OY4 tetrahedra, and an edgeedge with one OY3Si trigonal pyramid. In the fourth O site, O is bonded to three Y and one Si atom to form distorted OY3Si tetrahedra that share corners with five OY4 tetrahedra, a cornercorner with one NY2Si2 trigonal pyramid, an edgeedge with one NY2Si2 trigonal pyramid, and an edgeedge with one OY3Si trigonal pyramid. In the fifth O site, O is bonded in a 3-coordinate geometry to three Y and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the eighth O site, O is bonded to three Y and one Si atom to form distorted OY3Si trigonal pyramids that share a cornercorner with one OY4 tetrahedra, corners with two equivalent NY2Si2 trigonal pyramids, and edges with three OY4 tetrahedra.

36 MATERIALS SCIENCE↗