Materials Data on La4GdSc15(BO3)20 by Materials Project

Abstract

GdLa4Sc15(BO3)20 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O atoms. All Gd–O bond lengths are 2.43 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. In the second La site, La is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) La–O bond lengths. There are seven inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the third Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. In the fourth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the fifth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the sixth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the seventh Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.14 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.15 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–B bond length is 1.38 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–Sc bond length is 2.08 Å. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom.