Materials Data on Ba5La3(GaO4)4 by Materials Project

Abstract

Ba5La3(GaO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.27 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.33 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.31 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.18 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.89 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.89 Å. In the third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the second Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the third Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 7–36°. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the fourth O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 4–36°. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the ninth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four Ba, one La, and one Ga atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two La, and one Ga atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba, one La, and one Ga atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, two La, and one Ga atom.