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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsGaP3HO10 by Materials Project

CsGaP3HO10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.72 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGaP3HO10 by Materials Project

CsGaP3HO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.42 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.00 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 corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.33 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGaP3HO10 by Materials Project

CsGaP3HO10 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.53 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.96 Å) and four longer (1.99 Å) Ga–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗