Materials Data on Na3ErCl6 by Materials Project
Na3ErCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ErCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Na–Cl bond distances ranging from 2.76–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.32 Å. Er3+ is bonded to six Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Er–Cl bond distances ranging from 2.61–2.64 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClNa3Er trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing ClNa3Er trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Er3+ atom.