Materials Data on Ni3Cl4 by Materials Project

Ni3Cl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.49 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.50 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form edge-sharing NiCl6 octahedra. There are a spread of Ni–Cl bond distances ranging from 2.41–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the fifth Cl1- site, Cl1- is bonded to five Ni+1.33+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the sixth Cl1- site, Cl1- is bonded to five Ni+1.33+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids.