Materials Data on K4TmP8H18(NO2)8 by Materials Project

Abstract

K4TmP8H12(NO2)8(H2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four hydrogen molecules and one K4TmP8H12(NO2)8 framework. In the K4TmP8H12(NO2)8 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four H+0.89+ and two equivalent O2- atoms to form KH4O2 octahedra that share corners with two equivalent PN2O2 tetrahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) K–H bond lengths. Both K–O bond lengths are 2.62 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four H+0.89+ and two equivalent O2- atoms. There are two shorter (2.84 Å) and two longer (3.06 Å) K–H bond lengths. Both K–O bond lengths are 2.72 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3-, three H+0.89+, and three O2- atoms. The K–N bond length is 3.29 Å. There are a spread of K–H bond distances ranging from 2.97–3.11 Å. There are a spread of K–O bond distances ranging from 2.61–2.85 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.52 Å. There are four inequivalent P+4.12+ sites. In the first P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.65 Å. There is one shorter (1.50 Å) and one longer (1.54 Å) P–O bond length. In the second P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one KH4O2 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Both P–N bond lengths are 1.65 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the third P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.65 Å. There is one shorter (1.49 Å) and one longer (1.54 Å) P–O bond length. In the fourth P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.50 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P+4.12+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two P+4.12+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one K1+ and two P+4.12+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P+4.12+ atoms. There are six inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. In the second H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one K1+ atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to two K1+ atoms. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one K1+ atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one P+4.12+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tm3+, and one P+4.12+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tm3+, and one P+4.12+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tm3+, and one P+4.12+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P+4.12+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom.