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DOE OSTI · 1745850

Materials Data on GaPH9C3Cl3O by Materials Project

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Abstract

GaC3PH9OCl3 is beta Sn-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four GaC3PH9OCl3 clusters. Ga3+ is bonded to one O2- and three Cl1- atoms to form GaCl3O tetrahedra that share a cornercorner with one PC3O tetrahedra. The Ga–O bond length is 1.88 Å. All Ga–Cl bond lengths are 2.19 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to three C4- and one O2- atom to form PC3O tetrahedra that share a cornercorner with one GaCl3O tetrahedra. The P–O bond length is 1.55 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

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36 MATERIALS SCIENCEC-Cl-Ga-H-O-Pcrystal structureGaPH9C3Cl3O

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2020-05-04. Materials Data on GaPH9C3Cl3O by Materials Project. https://doi.org/10.17188/1745850

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36 MATERIALS SCIENCE↗