Title: Materials Data on Sr3Tm3Al4Si8N17O4 by Materials Project

Abstract

Sr3Tm3Al4Si8N17O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.75 Å. There are a spread of Sr–O bond distances ranging from 2.43–2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sr–N bond distances ranging from 2.34–2.75 Å. There are one shorter (2.45 Å) and one longer (2.88 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.49–2.79 Å. There are one shorter (2.45 Å) and two longer (2.55 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.63 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread ofmore » Sr–N bond distances ranging from 2.48–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.37–3.03 Å. There are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six N3- atoms to form distorted TmN6 pentagonal pyramids that share corners with four SiN4 tetrahedra and edges with two SiN4 tetrahedra. There are a spread of Tm–N bond distances ranging from 2.34–2.53 Å. In the second Tm3+ site, Tm3+ is bonded to four N3- and two O2- atoms to form distorted TmN4O2 pentagonal pyramids that share a cornercorner with one AlN3O tetrahedra, corners with four SiN3O tetrahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one AlN3O trigonal pyramid. There are a spread of Tm–N bond distances ranging from 2.29–2.42 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Tm–O bond lengths. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tm–N bond distances ranging from 2.25–2.93 Å. The Tm–O bond length is 2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Tm–N bond distances ranging from 2.38–2.81 Å. There are one shorter (2.47 Å) and one longer (2.75 Å) Tm–O bond lengths. In the fifth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Tm–N bond distances ranging from 2.28–2.46 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Tm–O bond lengths. In the sixth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tm–N bond distances ranging from 2.31–2.49 Å. The Tm–O bond length is 2.63 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.82 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.93 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid and corners with three SiN4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.83 Å. In the third Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. Both Al–N bond lengths are 1.84 Å. The Al–O bond length is 1.89 Å. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O trigonal pyramids that share corners with three SiN3O tetrahedra and an edgeedge with one TmN4O2 pentagonal pyramid. There are a spread of Al–N bond distances ranging from 1.81–2.02 Å. The Al–O bond length is 1.78 Å. In the fifth Al3+ site, Al3+ is bonded in a T-shaped geometry to two N3- and one O2- atom. There is one shorter (1.86 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.89 Å. In the sixth Al3+ site, Al3+ is bonded in a T-shaped geometry to one N3- and two O2- atoms. The Al–N bond length is 1.82 Å. Both Al–O bond lengths are 1.80 Å. In the seventh Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (1.87 Å) and one longer (2.18 Å) Al–N bond lengths. There is one shorter (1.87 Å) and one longer (2.00 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three N3- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.83–2.60 Å. The Al–O bond length is 1.81 Å. There are sixteen inequivalent Si4+ sites. In the first 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 1.69–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.77 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.75 Å) and one longer (1.82 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid, a cornercorner with one SiN4 tetrahedra, and corners with two equivalent AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.87 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.88 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid, a cornercorner with one AlN3O tetrahedra, corners with two SiN3O tetrahedra, a cornercorner with one AlN3O trigonal pyramid, and an edgeedge with one TmN4O2 pentagonal pyramid. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. In the seventh 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 1.77–1.81 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid, corners with three SiN4 tetrahedra, and an edgeedge with one TmN6 pentagonal pyramid. There are a spread of Si–N bond distances ranging from 1.73–1.80 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.66–1.70 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.99 Å. In the eleventh Si4+ site, Si4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.65–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.88 Å. The Si–O bond length is 1.77 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two equivalent TmN4O2 pentagonal pyramids, a cornercorner with one SiN4 tetrahedra, and corners with two equivalent AlN3O trigonal pyramids. There are a spread of Si–N bond distances ranging from 1.69–1.92 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid, a cornercorner with one SiN4 tetrahedra, and an edgeedge with one TmN6 pentagonal pyramid. There is three shorter (1.70 Å) and one longer (1.80 Å) Si–N bond length. In the fifteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.72–2.09 Å. The Si–O bond length is 1.75 Å. In the sixteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Tm3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.67 Å. In the second N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 tetrahedra. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, one Si4+, and one N3- atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+, two Si4+, and one N3- atom. The N–N bond length is 1.59 Å. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Tm3+, two Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted NSrTmSi2 trigonal pyramids that share a cornercorner with one NAlSi2O tetrahedra and an edgeedge with one NSrTmAlSi trigonal pyramid. In the ninth N3- site, N3- is bonded to one Al3+, two Si4+, and one O2- atom to form corner-sharing NAlSi2O tetrahedra. The N–O bond length is 1.51 Å. In the tenth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 trigonal pyramids. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, one Tm3+, two Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, two Tm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 tetrahedra. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twenty-second N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, one Tm3+, two Al3+, and one Si4+ atom. In the twenty-third N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom to form distorted NSrTmAlSi trigonal pyramids that share a cornercorner with one NSrTmSi2 tetrahedra and an edgeedge with one OSrTmAl2 trigonal pyramid. In the twenty-fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom. In the twenty-sixth N3- site, N3- is« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-720205

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; Sr3Tm3Al4Si8N17O4; Al-N-O-Si-Sr-Tm

OSTI Identifier:

1287121

DOI:

https://doi.org/10.17188/1287121