Materials Data on NaAl3NiCl12 by Materials Project

Abstract

NaNiAl3Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with four AlCl4 tetrahedra and an edgeedge with one AlCl4 tetrahedra. There are a spread of Na–Cl bond distances ranging from 2.81–3.13 Å. Ni2+ is bonded to six Cl1- atoms to form NiCl6 octahedra that share edges with three AlCl4 tetrahedra. There are a spread of Ni–Cl bond distances ranging from 2.42–2.45 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent NaCl6 pentagonal pyramids and an edgeedge with one NiCl6 octahedra. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NiCl6 octahedra and an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the third Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent NaCl6 pentagonal pyramids and an edgeedge with one NiCl6 octahedra. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+ and one Al3+ atom.