Materials Data on Na3YBr6 by Materials Project
Na3YBr6 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 Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Na–Br bond distances ranging from 2.92–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.00–3.69 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Y–Br bond distances ranging from 2.79–2.83 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Na1+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids. In the third Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids.