Materials Data on Na15Re7N19 by Materials Project

Abstract

Na15Re7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.86 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four ReN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.55–2.63 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.41–2.83 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.37–3.08 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.53 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.85 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.80 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.72 Å. In the twelfth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.66 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.99 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.89 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted linear geometry to four N3- atoms. There are two shorter (2.34 Å) and two longer (3.00 Å) Na–N bond lengths. In the sixteenth Na1+ site, Na1+ is bonded to six N3- atoms to form distorted NaN6 octahedra that share corners with six ReN4 tetrahedra and edges with two equivalent ReN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.73–3.00 Å. There are seven inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, a cornercorner with one NaN4 tetrahedra, and corners with three ReN4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Re–N bond distances ranging from 1.79–1.93 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.78–1.97 Å. In the third Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–1.89 Å. In the fourth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.80–1.92 Å. In the fifth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, corners with three ReN4 tetrahedra, and an edgeedge with one NaN6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–N bond distances ranging from 1.78–1.92 Å. In the sixth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–2.00 Å. In the seventh Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, a cornercorner with one NaN4 tetrahedra, and corners with two ReN4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There is two shorter (1.80 Å) and two longer (1.91 Å) Re–N bond length. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one Re6+ atom to form distorted corner-sharing NNa5Re octahedra. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Re6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Na1+ and two Re6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re6+ atom. In the eighth N3- site, N3- is bonded to three Na1+ and two Re6+ atoms to form distorted NNa3Re2 trigonal bipyramids that share a cornercorner with one NNa3Re2 trigonal bipyramid and an edgeedge with one NNa5Re octahedra. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to four Na1+ and one Re6+ atom. In the tenth N3- site, N3- is bonded to five Na1+ and one Re6+ atom to form distorted edge-sharing NNa5Re octahedra. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Re6+ atoms. In the twelfth N3- site, N3- is bonded to four Na1+ and one Re6+ atom to form distorted NNa4Re trigonal bipyramids that share corners with two equivalent NNa5Re octahedra, a cornercorner with one NNa4Re trigonal bipyramid, and an edgeedge with one NNa4Re trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–73°. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Re6+ atoms. In the fifteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Re6+ atoms. In the seventeenth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the eighteenth N3- site, N3- is bonded in a 4-coordinate geometry to five Na1+ and one Re6+ atom. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom.