DOI: 10.17188/1699633
title: Materials Data on Ba3SrSi8(NO)8 by Materials Project

description: Ba3SrSi8(NO)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ba–N bond length is 3.15 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ba–N bond length is 3.17 Å. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ba–N bond length is 3.18 Å. There are a spread of Ba–O bond distances ranging from 2.63–3.18 Å. Sr2+ is bonded in a 7-coordinate geometry to one N3- and seven O2- atoms. The Sr–N bond length is 3.04 Å. There are a spread of Sr–O bond distances ranging from 2.53–3.25 Å. There are eight inequivalent Si4+ sites. In the first 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 1.74–1.76 Å. The Si–O bond length is 1.63 Å. In the second 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 (1.76 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.75 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. All Si–N bond lengths are 1.75 Å. The Si–O bond length is 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the sixth 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 1.75–1.78 Å. The Si–O bond length is 1.63 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.75 Å) and two longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the eighth 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 1.75–1.77 Å. The Si–O bond length is 1.63 Å. There are 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 trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to 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 Ba2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom.