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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on RbGa3 by Materials Project

RbGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Rb and twelve Ga atoms. All Rb–Rb bond lengths are 3.76 Å. There are four shorter (3.65 Å) and eight longer (3.82 Å) Rb–Ga bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to three Rb and sixteen Ga atoms. The Rb–Rb bond length is 3.71 Å. There are a spread of Rb–Ga bond distances ranging from 3.76–4.15 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.57 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Rb and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Rb and five Ga atoms. The Ga–Ga bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGa3(P3O10)2 by Materials Project

RbGa3(P3O10)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.30 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, 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 1.95–1.99 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.85 Å) Ga–O bond length. In the third Ga3+ site, 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 1.97–2.02 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 GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ga3+ and one P5+ atom.

36 MATERIALS SCIENCE↗