DOI: 10.17188/1733138
title: Materials Data on Ba15Nb3N14 by Materials Project

description: Ba15Nb3N14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five N3- atoms to form BaN5 trigonal bipyramids that share corners with three NbN4 tetrahedra and edges with two BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.79–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.60–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.63–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Ba–N bond distances ranging from 2.63–2.83 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Ba–N bond distances ranging from 2.61–2.90 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Ba–N bond distances ranging from 2.55–3.03 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 2.86–3.25 Å. In the eighth 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 2.73–3.08 Å. In the ninth 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 2.74–3.08 Å. In the tenth 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 2.89–3.28 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 2.84–3.02 Å. In the twelfth 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 2.86–3.01 Å. In the thirteenth 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 2.80–3.10 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.06 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.63–3.10 Å. In the sixteenth 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 2.82–3.12 Å. In the seventeenth 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 2.83–3.15 Å. In the eighteenth 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 2.72–3.14 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.26 Å. In the twentieth 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 2.69–3.28 Å. In the twenty-first 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 2.64–3.35 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.89 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–2.90 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–2.85 Å. In the twenty-fifth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.76–3.02 Å. In the twenty-sixth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.78–3.03 Å. In the twenty-seventh Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra and edges with two BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.73–3.21 Å. In the twenty-eighth Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–2.98 Å. In the twenty-ninth Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.98 Å. In the thirtieth Ba2+ site, Ba2+ is bonded to five N3- atoms to form BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra and edges with two BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.73–3.19 Å. There are six inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with five BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.00 Å. In the second Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.01 Å. In the third Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.00 Å. In the fourth Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with three BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.00 Å. In the fifth Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.97–2.00 Å. In the sixth Nb4+ site, Nb4+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with five BaN5 trigonal bipyramids. There is three shorter (1.97 Å) and one longer (2.01 Å) Nb–N bond length. There are twenty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb4+ atom. In the second N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form distorted NBa5Nb octahedra that share corners with two NBa5Nb octahedra, an edgeedge with one NBa5Nb octahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. In the third N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form distorted NBa5Nb octahedra that share corners with two NBa5Nb octahedra, an edgeedge with one NBa5Nb octahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb4+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb4+ atom. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the ninth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the tenth N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form distorted NBa5Nb octahedra that share a cornercorner with one NBa6 octahedra, an edgeedge with one NBa5Nb octahedra, and faces with two NBa5Nb octahedra. The corner-sharing octahedral tilt angles are 44°. In the eleventh N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form a mixture of distorted edge and face-sharing NBa5Nb octahedra. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the thirteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the fifteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb4+ atom. In the sixteenth N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form a mixture of distorted corner and edge-sharing NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 29–70°. In the seventeenth N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form a mixture of distorted corner and edge-sharing NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 30–66°. In the eighteenth N3- site, N3- is bonded to five Ba2+ and one Nb4+ atom to form distorted corner-sharing NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 48–68°. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twentieth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-first N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-second N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb4+ atom. In the twenty-fifth N3- site, N3- is bonded to six Ba2+ atoms to form distorted corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–69°. In the twenty-sixth N3- site, N3- is bonded to six Ba2+ atoms to form a mixture of distorted corner and face-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 35–66°. In the twenty-seventh N3- site, N3- is bonded to six Ba2+ atoms to form a mixture of corner and face-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. In the twenty-eighth N3- site, N3- is bonded to six Ba2+ atoms to form distorted corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–70°.