DOE Data Explorer Dataset: Materials Data on Y5(SiN3)3 by Materials Project
Title: Materials Data on Y5(SiN3)3 by Materials Project
crystal structure; Y5(SiN3)3; N-Si-Y
The Materials Project. Materials Data on Y5(SiN3)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729372.
The Materials Project. Materials Data on Y5(SiN3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1729372
The Materials Project. 2019. "Materials Data on Y5(SiN3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1729372. https://www.osti.gov/servlets/purl/1729372. Pub date:Mon Jul 29 00:00:00 EDT 2019
title = {Materials Data on Y5(SiN3)3 by Materials Project},
abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},
Materials Data on Y5(GeN3)3 by Materials Project
Materials Data on Y5(SiO4)3 by Materials Project
Y5(SiO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form distorted YO6 pentagonal pyramids that share edges with two equivalent SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.74 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms.more » There are a spread of Y–O bond distances ranging from 2.19–2.83 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.78–2.02 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one YO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Y and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Y and one Si atom. In the third O site, O is bonded in a see-saw-like geometry to three Y and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the fifth O site, O is bonded in a distorted see-saw-like 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 1-coordinate geometry to three Y and one Si atom.« less
Materials Data on La5(SiN3)3 by Materials Project
La5Si3N9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.47–3.12 Å. In the second La3+ site, La3+ is bonded to seven N3- atoms to form LaN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent LaN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of La–N bond distances ranging from 2.50–2.69 Å. In the third La3+ site,more » La3+ is bonded in a 1-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.41–2.93 Å. In the fourth La3+ site, La3+ is bonded to six N3- atoms to form distorted LaN6 octahedra that share corners with six SiN4 tetrahedra, an edgeedge with one LaN6 octahedra, and edges with two equivalent LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.41–2.81 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent LaN6 octahedra, corners with two equivalent LaN7 pentagonal bipyramids, and a cornercorner with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–72°. There is two shorter (1.76 Å) and two longer (1.78 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and edges with two equivalent LaN7 pentagonal bipyramids. There is three shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent LaN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent LaN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to three La3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three La3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal bipyramidal geometry to four La3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four La3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five La3+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom.« less
Materials Data on Ce5(SiN3)3 by Materials Project
Ce5Si3N9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven N3- atoms to form distorted CeN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent CeN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of Ce–N bond distances ranging from 2.41–2.66 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.92 Å. In the third Ce3+more » site, Ce3+ is bonded to six N3- atoms to form distorted CeN6 octahedra that share corners with six SiN4 tetrahedra, an edgeedge with one CeN6 octahedra, and edges with two equivalent CeN7 pentagonal bipyramids. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–3.05 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and edges with two equivalent CeN7 pentagonal bipyramids. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CeN6 octahedra, corners with two equivalent CeN7 pentagonal bipyramids, and a cornercorner with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–74°. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CeN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent CeN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal bipyramidal geometry to four Ce3+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms.« less
Materials Data on Mn5(SiN3)3 by Materials Project