Materials Data on KNa2WN3 by Materials Project

Abstract

KNa2WN3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.73–2.83 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.98–3.10 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–3.06 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and edges with two equivalent NaN5 tetrahedra. There are a spread of Na–N bond distances ranging from 2.34–2.54 Å. In the third Na1+ site, Na1+ is bonded to five N3- atoms to form distorted NaN5 tetrahedra that share corners with two WN4 tetrahedra, edges with two equivalent NaN4 tetrahedra, and edges with two WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.42–3.10 Å. In the fourth 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 2.49–2.62 Å. 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 WN4 tetrahedra, corners with three NaN4 tetrahedra, and an edgeedge with one NaN5 tetrahedra. There is two shorter (1.83 Å) and two longer (1.96 Å) W–N bond length. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent WN4 tetrahedra, corners with three NaN4 tetrahedra, and an edgeedge with one NaN5 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two W6+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two W6+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to two K1+, three Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to two K1+, four Na1+, and one W6+ atom. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one W6+ atom.