DOI: 10.17188/1284329
title: Materials Data on Na17Pd15F48 by Materials Project

description: Na17Pd15F48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Na sites. In the first Na site, Na is bonded to six F atoms to form a mixture of distorted corner and edge-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Na–F bond distances ranging from 2.28–2.49 Å. In the second Na site, Na is bonded to six F atoms to form distorted NaF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one PdF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are a spread of Na–F bond distances ranging from 2.28–2.54 Å. In the third Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.44–2.69 Å. In the fourth Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. In the fifth Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Na–F bond distances ranging from 2.29–2.46 Å. In the sixth Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–F bond distances ranging from 2.29–2.46 Å. In the seventh Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–F bond distances ranging from 2.27–2.35 Å. In the eighth Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.40–2.78 Å. In the ninth Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–F bond distances ranging from 2.29–2.46 Å. In the tenth Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–F bond distances ranging from 2.29–2.46 Å. In the eleventh Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. In the twelfth Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 72–73°. There are a spread of Na–F bond distances ranging from 2.24–2.36 Å. In the thirteenth Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. In the fourteenth Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.44–2.69 Å. In the fifteenth Na site, Na is bonded to six F atoms to form distorted NaF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one PdF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 68–73°. There are a spread of Na–F bond distances ranging from 2.28–2.54 Å. In the sixteenth Na site, Na is bonded to six F atoms to form a mixture of distorted corner and edge-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Na–F bond distances ranging from 2.28–2.49 Å. In the seventeenth Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–F bond distances ranging from 2.26–2.33 Å. In the eighteenth Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–F bond distances ranging from 2.25–2.34 Å. In the nineteenth Na site, Na is bonded to six F atoms to form distorted NaF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one PdF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Na–F bond distances ranging from 2.29–2.53 Å. In the twentieth Na site, Na is bonded to six F atoms to form distorted NaF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one PdF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Na–F bond distances ranging from 2.27–2.52 Å. In the twenty-first Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of Na–F bond distances ranging from 2.24–2.36 Å. In the twenty-second Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.40–2.78 Å. In the twenty-third Na site, Na is bonded to six F atoms to form distorted NaF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one PdF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Na–F bond distances ranging from 2.29–2.53 Å. In the twenty-fourth Na site, Na is bonded to six F atoms to form distorted NaF6 octahedra that share corners with two PdF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–F bond distances ranging from 2.27–2.51 Å. In the twenty-fifth Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.40–2.69 Å. In the twenty-sixth Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Na–F bond distances ranging from 2.27–2.35 Å. In the twenty-seventh Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.42–2.69 Å. In the twenty-eighth Na site, Na is bonded to six F atoms to form distorted NaF6 octahedra that share a cornercorner with one NaF6 octahedra, a cornercorner with one PdF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Na–F bond distances ranging from 2.29–2.55 Å. In the twenty-ninth Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two PdF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–F bond distances ranging from 2.28–2.50 Å. In the thirtieth Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.39–2.71 Å. In the thirty-first Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two PdF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–F bond distances ranging from 2.27–2.51 Å. In the thirty-second Na site, Na is bonded to six F atoms to form a mixture of corner and edge-sharing NaF6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–F bond distances ranging from 2.30–2.48 Å. In the thirty-third Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.40–2.71 Å. In the thirty-fourth Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Na–F bond distances ranging from 2.28–2.34 Å. There are thirty inequivalent Pd sites. In the first Pd site, Pd is bonded in a square co-planar geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 2.00–2.04 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four F atoms. All Pd–F bond lengths are 2.00 Å. In the third Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 1.97–2.02 Å. In the fourth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 1.97–2.02 Å. In the fifth Pd site, Pd is bonded in a square co-planar geometry to four F atoms. All Pd–F bond lengths are 2.00 Å. In the sixth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 1.97–1.99 Å. In the seventh Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Pd–F bond length. In the eighth Pd site, Pd is bonded in a square co-planar geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 2.00–2.04 Å. In the ninth Pd site, Pd is bonded to six F atoms to form PdF6 octahedra that share corners with two NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Pd–F bond distances ranging from 2.20–2.25 Å. In the tenth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Pd–F bond length. In the eleventh Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Pd–F bond length. In the twelfth Pd site, Pd is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Pd–F bond lengths. In the thirteenth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. All Pd–F bond lengths are 1.98 Å. In the fourteenth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 1.97–1.99 Å. In the fifteenth Pd site, Pd is bonded to six F atoms to form PdF6 octahedra that share corners with two NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Pd–F bond distances ranging from 2.20–2.26 Å. In the sixteenth Pd site, Pd is bonded in a square co-planar geometry to four F atoms. There are one shorter (2.00 Å) and three longer (2.04 Å) Pd–F bond lengths. In the seventeenth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 1.97–2.02 Å. In the eighteenth Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 1.97–2.02 Å. In the nineteenth Pd site, Pd is bonded in a square co-planar geometry to four F atoms. There are one shorter (2.00 Å) and three longer (2.04 Å) Pd–F bond lengths. In the twentieth Pd site, Pd is bonded in a rectangular se