DOI: 10.17188/1732826
title: Materials Data on Rb4Ga8P10O41 by Materials Project

description: Rb4Ga8P10O41 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.40 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.39 Å. In the third Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.50 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.45 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded to five O atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–2.01 Å. In the second Ga site, Ga is bonded to five O atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–2.01 Å. In the third Ga site, Ga is bonded to four O 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. In the fourth Ga site, Ga is bonded to four O 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. In the fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.04 Å. In the sixth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.04 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. There are ten inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three GaO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are forty-one inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ga, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ga, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ga, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Ga, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Ga, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ga, and one P atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ga, and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ga, and one P atom. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ga, and one P atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one Ga, and one P atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one Ga, and one P atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the forty-first O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb atoms.