Materials Data on Na7AlH2C4(O3F)4 by Materials Project

Abstract

Na7AlC4H2(O3F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 74°. There are two shorter (2.37 Å) and two longer (2.51 Å) Na–O bond lengths. Both Na–F bond lengths are 2.30 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with two equivalent NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.40 Å) and two longer (2.44 Å) Na–O bond lengths. Both Na–F bond lengths are 2.24 Å. In the third Na1+ site, Na1+ is bonded to two equivalent O2- and four F1- atoms to form NaO2F4 octahedra that share corners with four NaO5F octahedra, edges with two equivalent AlO2F4 octahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 70–77°. Both Na–O bond lengths are 2.30 Å. There are two shorter (2.38 Å) and two longer (2.43 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form NaO5F octahedra that share a cornercorner with one AlO2F4 octahedra, corners with two NaO4F2 octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 45–77°. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. The Na–F bond length is 2.26 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F octahedra that share a cornercorner with one AlO2F4 octahedra, corners with two NaO4F2 octahedra, and edges with four NaO5F octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. The Na–F bond length is 2.21 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form AlO2F4 octahedra that share corners with four NaO5F octahedra and edges with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. Both Al–O bond lengths are 1.97 Å. All Al–F bond lengths are 1.84 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.