Materials Data on CaNdGa3O7 by Materials Project

Abstract

CaNdGa3O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.08 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.91 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OCaNdGa2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OCa2NdGa tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Nd3+, and one Ga3+ atom.