DOI: 10.17188/1276903
title: Materials Data on CsNa5(WN3)2 by Materials Project

description: CsNa5(WN3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.13–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (3.06 Å) and one longer (3.27 Å) Cs–N bond lengths. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–3.02 Å. In the second 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 2.49–2.69 Å. In the third 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 2.55–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–3.12 Å. In the fifth 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 2.45–2.74 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.42–2.55 Å. In the seventh 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 2.42–2.88 Å. In the eighth 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 2.52–2.82 Å. In the ninth 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 2.53–2.94 Å. In the tenth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.47–2.51 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with four NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, four Na1+, and one W6+ atom. In the second N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form distorted corner-sharing NNa4W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to one Cs1+, three Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to one Cs1+, five Na1+, and one W6+ atom. 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 7-coordinate geometry to one Cs1+, five Na1+, and one W6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, three Na1+, and two W6+ atoms. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, three Na1+, and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to one Cs1+, three Na1+, and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form corner-sharing NNa4W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom.