Materials Data on Gd2NbGaO7 by Materials Project

Gd2NbGaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.56 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.55 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.00 Å) and two longer (2.04 Å) Nb–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ga–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Nb5+, and one Ga3+ atom.

Gd₂NbGaO₇结晶于正交晶系Imma空间群。其结构为三维。存在两个不等价的Gd³⁺位点。在第一个Gd³⁺位点中，Gd³⁺与8个O²⁻原子键合，形成畸变的GdO₈六方双锥；该双锥与两个等价的GdO₈六方双锥共享边，与两个等价的GaO₆八面体共享边，并与四个等价的NbO₆八面体共享边。Gd-O键长分布范围为2.23–2.56 Å。在第二个Gd³⁺位点中，Gd³⁺以畸变体心立方几何构型与8个O²⁻原子键合。Gd-O键长分布范围为2.27–2.55 Å。Nb⁵⁺与6个O²⁻原子键合形成NbO₆八面体；该八面体与两个等价的NbO₆八面体共享顶点，与四个等价的GaO₆八面体共享顶点，并与四个等价的GdO₈六方双锥共享边。共享顶点的八面体倾斜角范围为48–49°。Nb-O键长包含四种较短键（2.00 Å）和两种较长键（2.04 Å）。Ga³⁺与6个O²⁻原子键合形成GaO₆八面体；该八面体与两个等价的GaO₆八面体共享顶点，与四个等价的NbO₆八面体共享顶点，并与两个等价的GdO₈六方双锥共享边。共享顶点的八面体倾斜角范围为49–51°。Ga-O键长包含两种较短键（2.00 Å）和四种较长键（2.04 Å）。存在四个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与四个Gd³⁺原子键合，形成共享顶点的OGd₄四面体。在第二个O²⁻位点中，O²⁻以四配位几何构型与两个等价的Gd³⁺和两个等价的Nb⁵⁺原子键合。在第三个O²⁻位点中，O²⁻以四配位几何构型与两个等价的Gd³⁺和两个等价的Ga³⁺原子键合。在第四个O²⁻位点中，O²⁻以四配位几何构型与两个Gd³⁺、一个Nb⁵⁺和一个Ga³⁺原子键合。