Materials Data on Ga3P3H6C2NO13 by Materials Project

Abstract

Ga3P3H2O13CNHCH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dimethylamine molecules and one Ga3P3H2O13 framework. In the Ga3P3H2O13 framework, there are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.83–2.40 Å. In the second Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.86–2.17 Å. In the third Ga+2.67+ site, Ga+2.67+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ga+2.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga+2.67+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom.