Materials Data on CaLaGaO4 by Materials Project

LaCaGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent LaO6 octahedra, corners with two equivalent GaO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent LaO6 octahedra, and edges with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ca–O bond distances ranging from 2.36–2.44 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent LaO6 octahedra, corners with four equivalent GaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent LaO6 octahedra, an edgeedge with one LaO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted corner-sharing OCa2LaGa tetrahedra.

LaCaGaO₄为尖晶石衍生结构，结晶于正交晶系（orthorhombic）Pna2₁空间群。该结构为三维骨架结构。钙离子（Ca²⁺）与六个氧离子（O²⁻）配位，形成CaO₆八面体（CaO₆ octahedra）；该八面体与四个等价的LaO₆八面体（LaO₆ octahedra）、两个等价的GaO₄四面体（GaO₄ tetrahedra）共顶点，同时与两个等价的CaO₆八面体、两个等价的LaO₆八面体以及两个等价的GaO₄四面体共边。共顶点八面体的倾斜角范围为56°~65°。Ca—O键的键长分布区间为2.36~2.44 Å。

镧离子（La³⁺）与六个氧离子（O²⁻）配位，形成LaO₆八面体；该八面体与四个等价的CaO₆八面体、四个等价的LaO₆八面体以及四个等价的GaO₄四面体共顶点，同时与两个等价的CaO₆八面体共边，并与一个GaO₄四面体形成一条公共边。共顶点八面体的倾斜角范围为52°~65°。La—O键的键长分布区间为2.36~2.53 Å。

镓离子（Ga³⁺）与四个氧离子（O²⁻）配位，形成GaO₄四面体；该四面体与两个等价的CaO₆八面体、四个等价的LaO₆八面体共顶点，与一个LaO₆八面体共边，并与两个等价的CaO₆八面体共边。共顶点八面体的倾斜角范围为58°~61°。Ga—O键的键长分布区间为1.83~1.91 Å。

体系中存在四个不等价的O²⁻配位位点。在第一个O²⁻位点中，氧离子以矩形跷跷板型配位环境与1个Ca²⁺、2个等价的La³⁺以及1个Ga³⁺配位。在第二个O²⁻位点中，氧离子以矩形跷跷板型配位环境与1个Ca²⁺、2个等价的La³⁺以及1个Ga³⁺配位。在第三个O²⁻位点中，氧离子以矩形跷跷板型配位环境与2个等价的Ca²⁺、1个La³⁺以及1个Ga³⁺配位。在第四个O²⁻位点中，氧离子与2个等价的Ca²⁺、1个La³⁺以及1个Ga³⁺配位，形成畸变的共顶点OCa₂LaGa四面体。