Materials Data on RbNa11(WN3)4 by Materials Project

Abstract

RbNa11(WN3)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.12–3.42 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.47 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.75 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.52 Å) and two longer (2.84 Å) Na–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, three Na1+, and two W6+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and two W6+ atoms.