Title: Materials Data on YAl3(Si5N8)3 by Materials Project

Abstract

YAl3(Si5N8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.30–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.33–2.70 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.90 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.90 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.94 Å. In the fourth Al3+ site, Al3+ is bondedmore » to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.90 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. There are thirty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.80 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the eleventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the sixteenth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the seventeenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.77 Å) Si–N bond length. In the eighteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.82 Å. In the twenty-first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the twenty-second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the twenty-third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.83 Å. In the twenty-fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.80 Å. In the twenty-sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the twenty-seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. In the thirtieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are forty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the sixteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-fifth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-ninth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirtieth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirty-first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirty-second N3- site, N3- is bonded to one Y3+, one Al3+, and two Si4+ atoms to form distorted NYAlSi2 trigonal pyramids that share a cor« less

Authors:

The Materials Project

Publication Date:

Sat May 30 00:00:00 EDT 2020

Other Number(s):

mp-532803

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; YAl3(Si5N8)3; Al-N-Si-Y

OSTI Identifier:

1263477

DOI:

https://doi.org/10.17188/1263477