DOI: 10.17188/1271222
title: Materials Data on Ba9Nb2CN10O by Materials Project

description: Ba9Nb2CN10O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.87–3.29 Å. The Ba–O bond length is 2.78 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 2.72–3.19 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form distorted BaN5O octahedra that share a cornercorner with one BaN5O octahedra, a cornercorner with one BaN4O square pyramid, a cornercorner with one NbN4 tetrahedra, a cornercorner with one BaN4O trigonal bipyramid, edges with three BaN5O octahedra, an edgeedge with one BaN4O square pyramid, an edgeedge with one NbN4 tetrahedra, and edges with two BaN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ba–N bond distances ranging from 2.64–3.09 Å. The Ba–O bond length is 2.65 Å. In the fourth Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form BaN5O octahedra that share corners with two equivalent BaN5O octahedra, a cornercorner with one NbN4 tetrahedra, edges with two equivalent BaN5O octahedra, edges with two equivalent BaN4O square pyramids, an edgeedge with one NbN4 tetrahedra, and edges with two BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ba–N bond distances ranging from 2.87–2.95 Å. The Ba–O bond length is 2.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form distorted BaN5O octahedra that share corners with three BaN5O octahedra, a cornercorner with one BaN4O square pyramid, a cornercorner with one NbN4 tetrahedra, a cornercorner with one BaN4O trigonal bipyramid, edges with two BaN5O octahedra, an edgeedge with one BaN4O square pyramid, edges with two NbN4 tetrahedra, and edges with two equivalent BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of Ba–N bond distances ranging from 2.81–3.13 Å. The Ba–O bond length is 2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded to five N3- atoms to form BaN5 trigonal bipyramids that share corners with three equivalent BaN4O square pyramids, corners with four NbN4 tetrahedra, and edges with four BaN5O octahedra. There are a spread of Ba–N bond distances ranging from 2.72–3.01 Å. In the seventh Ba2+ site, Ba2+ is bonded to four N3- and one O2- atom to form distorted BaN4O square pyramids that share corners with two BaN5O octahedra, corners with two NbN4 tetrahedra, corners with four BaN5 trigonal bipyramids, edges with four BaN5O octahedra, an edgeedge with one BaN4O square pyramid, and an edgeedge with one NbN4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–83°. There are a spread of Ba–N bond distances ranging from 2.69–3.17 Å. The Ba–O bond length is 2.69 Å. In the eighth Ba2+ site, Ba2+ is bonded to four N3- and one O2- atom to form distorted BaN4O trigonal bipyramids that share corners with two BaN5O octahedra, a cornercorner with one BaN4O square pyramid, corners with four NbN4 tetrahedra, edges with two BaN5O octahedra, and an edgeedge with one BaN4O trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–98°. There are a spread of Ba–N bond distances ranging from 2.67–3.07 Å. The Ba–O bond length is 2.95 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 2.68–3.42 Å. There are two 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 BaN4O square pyramid, corners with four BaN4O trigonal bipyramids, and edges with three BaN5O octahedra. There are a spread of Nb–N bond distances ranging from 1.95–2.00 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with three BaN5O octahedra, a cornercorner with one BaN4O square pyramid, corners with four BaN5 trigonal bipyramids, an edgeedge with one BaN5O octahedra, and an edgeedge with one BaN4O square pyramid. The corner-sharing octahedra tilt angles range from 57–84°. There are a spread of Nb–N bond distances ranging from 1.97–2.04 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the third N3- site, N3- is bonded to five Ba2+ and one Nb5+ atom to form distorted NBa5Nb octahedra that share edges with two equivalent OBa6 octahedra and edges with three NBa5Nb octahedra. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the seventh N3- site, N3- is bonded to five Ba2+ and one Nb5+ atom to form distorted NBa5Nb octahedra that share corners with two equivalent OBa6 octahedra, an edgeedge with one OBa6 octahedra, and edges with four NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 19–24°. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five 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. O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with two equivalent NBa5Nb octahedra and edges with three NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 19–24°.