Materials Data on Na3W3Cl13 by Materials Project
Na3W3Cl13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Na3W3Cl13 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.96–3.05 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent NaCl6 pentagonal pyramids and edges with three WCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.84–2.98 Å. In the third Na1+ site, Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent NaCl6 pentagonal pyramids and edges with three WCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.82–2.97 Å. There are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with two WCl6 octahedra and edges with two NaCl6 pentagonal pyramids. There are a spread of W–Cl bond distances ranging from 2.40–2.50 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with two WCl6 octahedra and edges with two NaCl6 pentagonal pyramids. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. In the third W+3.33+ site, W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with two WCl6 octahedra and edges with two NaCl6 pentagonal pyramids. There are a spread of W–Cl bond distances ranging from 2.39–2.51 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one W+3.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one W+3.33+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one W+3.33+ atom. In the fourth Cl1- site, Cl1- is bonded to three Na1+ and one W+3.33+ atom to form a mixture of distorted corner and edge-sharing ClNa3W tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one W+3.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one W+3.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W+3.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one W+3.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.33+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one W+3.33+ atom. In the thirteenth Cl1- site, Cl1- is bonded to three Na1+ and one W+3.33+ atom to form a mixture of distorted corner and edge-sharing ClNa3W tetrahedra.