Materials Data on La2Th11O26 by Materials Project

Abstract

Th11La2O26 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.43 Å) and two longer (2.45 Å) Th–O bond lengths. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.42–2.45 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Th–O bond lengths. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the sixth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Th–O bond lengths. La is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.50 Å) and two longer (2.51 Å) La–O bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the fourth O site, O is bonded to three Th and one La atom to form OLaTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the fifth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the seventh O site, O is bonded to three Th and one La atom to form OLaTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the eighth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eleventh O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the twelfth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the thirteenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.