Materials Data on KH8WN2(OF)3 by Materials Project
(NH4)2KWO3F3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two ammonium molecules and one KWNH4(OF)3 framework. In the KWNH4(OF)3 framework, K1+ is bonded to three O2- and three F1- atoms to form distorted KO3F3 octahedra that share corners with six equivalent WO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of K–O bond distances ranging from 2.68–2.94 Å. There are a spread of K–F bond distances ranging from 2.61–2.66 Å. W6+ is bonded to three O2- and three F1- atoms to form WO3F3 octahedra that share corners with six equivalent KO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of W–O bond distances ranging from 1.80–1.88 Å. There are two shorter (2.00 Å) and one longer (2.17 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.76 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one W6+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W6+, and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one W6+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and one W6+ atom.