Materials Data on YAl6Si18(N15O)2 by Materials Project
YAl6Si18(N15O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to six N+2.97- and one O2- atom. There are a spread of Y–N bond distances ranging from 2.31–2.82 Å. The Y–O bond length is 2.61 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is one shorter (1.83 Å) and two longer (1.86 Å) Al–N bond length. The Al–O bond length is 1.84 Å. In the second Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form distorted AlN3O tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN4 tetrahedra. There is two shorter (1.80 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.86 Å. In the third Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form AlN3O tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.91 Å. The Al–O bond length is 1.83 Å. In the fourth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with eight SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.88 Å. In the sixth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.87 Å. There are eighteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.75 Å. The Si–O bond length is 1.83 Å. In the second Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.73 Å. The Si–O bond length is 1.85 Å. In the third Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to four N+2.97- 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 1.75–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the ninth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.79 Å. In the tenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O 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 eleventh Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the twelfth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.80 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the fifteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the sixteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.77 Å. The Si–O bond length is 1.78 Å. In the eighteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. There are thirty inequivalent N+2.97- sites. In the first N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the second N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the third N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fifth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the seventh N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N+2.97- site, N+2.97- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the tenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N+2.97- site, N+2.97- is bonded in a distorted trigonal planar geometry to one Y3+ and three Si4+ atoms. In the twelfth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fifteenth N+2.97- site, N+2.97- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the sixteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventeenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighteenth N+2.97- site, N+2.97- is bonded to one Y3+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NYAlSi2 trigonal pyramids. In the nineteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twentieth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-first N+2.97- site, N+2.97- is bonded to one Y3+ and three Si4+ atoms to form distorted NYSi3 trigonal pyramids that share corners with two NYSi3 tetrahedra and a cornercorner with one NYAlSi2 trigonal pyramid. In the twenty-second N+2.97- site, N+2.97- is bonded to one Y3+ and three Si4+ atoms to form distorted NYSi3 tetrahedra that share a cornercorner with one NYAl3 tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the twenty-third N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-fourth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-fifth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-sixth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-seventh N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-eighth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-ninth N+2.97- site, N+2.97- is bonded to one Y3+ and three Al3+ atoms to form distorted NYAl3 tetrahedra that share a cornercorner with one NYSi3 tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the thirtieth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three Al3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283266
- Report Number(s):
- mp-677127
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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