Materials Data on K3WC4N4OF by Materials Project

Abstract

K3WC4N4OF crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two N3- and two equivalent O2- atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) K–N bond lengths. There are one shorter (2.90 Å) and one longer (3.01 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two N3- and two equivalent F1- atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) K–N bond lengths. There are one shorter (2.79 Å) and one longer (2.82 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in an octahedral geometry to four N3-, one O2-, and one F1- atom. There are a spread of K–N bond distances ranging from 2.85–2.92 Å. The K–O bond length is 2.88 Å. The K–F bond length is 2.80 Å. W4+ is bonded in a linear geometry to one O2- and one F1- atom. The W–O bond length is 1.79 Å. The W–F bond length is 2.09 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C2+ atom. O2- is bonded in a 1-coordinate geometry to three K1+ and one W4+ atom. F1- is bonded to three K1+ and one W4+ atom to form distorted edge-sharing FK3W tetrahedra.