Materials Data on KSeNO2 by Materials Project

Abstract

KNSeO2 crystallizes in the monoclinic P2_1/c 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 six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.17 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SeN2O2 tetrahedra and edges with three equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.97 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SeN2O2 tetrahedra, an edgeedge with one KO6 octahedra, and edges with three equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to two Se2- atoms. Both N–Se bond lengths are 1.81 Å. In the second N5+ site, N5+ is bonded in a water-like geometry to two Se2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) N–Se bond length. In the third N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. In the second Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share corners with three equivalent KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–75°. There is one shorter (1.65 Å) and one longer (1.67 Å) Se–O bond length. In the third Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one Se2- atom.