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Materials Data on Ga2P3H11O13 by Materials Project

Materials Data on Ga2P3H11O13 by Materials Project

Abstract

Ga2P3(H3O4)3H2O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two water molecules and one Ga2P3(H3O4)3 framework. In the Ga2P3(H3O4)3 framework, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five PHO3 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.05 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four PHO3 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.45+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.45+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to one H+0.45+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are nine inequivalent H+0.45+ sites. In the first H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H+0.45+ site, H+0.45+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H+0.45+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H+0.45+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H+0.45+ atoms.

Keywords

crystal structure, Ga2P3H11O13, Ga-H-O-P, 36 MATERIALS SCIENCE

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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