Materials Data on Ba16Nb5N19 by Materials Project

Abstract

Ba16Nb5N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share a cornercorner with one BaN5 square pyramid, corners with five NbN4 tetrahedra, and an edgeedge with one BaN5 square pyramid. There are a spread of Ba–N bond distances ranging from 2.63–3.17 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.34 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.62–3.23 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.45 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.10 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.16 Å. In the twelfth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 square pyramids that share a cornercorner with one NbN4 tetrahedra, a cornercorner with one BaN5 trigonal bipyramid, edges with two NbN4 tetrahedra, and an edgeedge with one BaN5 trigonal bipyramid. There are a spread of Ba–N bond distances ranging from 2.64–2.91 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–3.31 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.17 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.61–3.25 Å. In the sixteenth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share corners with five NbN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.73–3.04 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share a cornercorner with one NbN4 tetrahedra, corners with two BaN5 trigonal bipyramids, and an edgeedge with one BaN5 square pyramid. There are a spread of Nb–N bond distances ranging from 1.95–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share a cornercorner with one NbN4 tetrahedra and a cornercorner with one BaN5 trigonal bipyramid. There are a spread of Nb–N bond distances ranging from 1.94–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share a cornercorner with one BaN5 square pyramid and corners with three BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.98–2.00 Å. In the fourth Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.95–2.00 Å. In the fifth Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two BaN5 trigonal bipyramids and an edgeedge with one BaN5 square pyramid. There are a spread of Nb–N bond distances ranging from 1.98–2.00 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Ba2+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted octahedral geometry to five Ba2+ and one Nb5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Nb5+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the sixteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventeenth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom.