Materials Data on K3BN2 by Materials Project

Abstract

K3BN2 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 to four N3- atoms to form a mixture of distorted corner and edge-sharing KN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.87–3.03 Å. In the second K1+ site, K1+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing KN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.85–3.06 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing KN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.75–2.87 Å. B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one B3+ atom.