Materials Data on K2S2NO7 by Materials Project

Abstract

K2NS2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.36 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.72–3.35 Å. N is bonded in a trigonal planar geometry to two S and one O atom. There is one shorter (1.85 Å) and one longer (1.86 Å) N–S bond length. The N–O bond length is 1.26 Å. There are two inequivalent S sites. In the first S site, S is bonded to one N and three O atoms to form corner-sharing SNO3 tetrahedra. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. In the second S site, S is bonded to one N and three O atoms to form corner-sharing SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.47 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom.