Materials Data on NaGa5O8 by Materials Project

NaGa5O8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are one shorter (2.06 Å) and three longer (2.14 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.41 Å) and one longer (2.46 Å) Na–O bond lengths. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.17 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (1.99 Å) and three longer (2.13 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.86 Å) and three longer (1.96 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.83 Å. In the fifth Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.78 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent Ga3+ atoms to form corner-sharing ONaGa3 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONaGa3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three equivalent Ga3+ atoms to form corner-sharing ONaGa3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms.

NaGa5O8晶体属于三方晶系R3m空间群，其结构为三维网状结构。体系中存在两个非等价的Na⁺位点：在第一个Na⁺位点中，Na⁺与四个O²⁻原子配位，形成NaO4四面体，该四面体与十二个GaO6八面体通过共顶点相连，共顶点八面体的倾斜角范围为54°~66°；Na–O键长包含一组较短键长（2.06 Å）与三组较长键长（2.14 Å）。在第二个Na⁺位点中，Na⁺为四配位构型，与四个O²⁻原子配位，Na–O键长包含三组较短键长（2.41 Å）与一组较长键长（2.46 Å）。
体系中存在六个非等价的Ga³⁺位点：在第一个Ga³⁺位点中，Ga³⁺与六个O²⁻原子配位形成GaO6八面体，该八面体与一个NaO4四面体共顶点、与两个等价的GaO4四面体共顶点，同时与五个GaO6八面体共边相连；Ga–O键距分布范围为1.93~2.17 Å。在第二个Ga³⁺位点中，Ga³⁺与六个O²⁻原子配位形成GaO6八面体，该八面体与三个等价的NaO4四面体、三个等价的GaO4四面体分别共顶点，并与六个GaO6八面体共边相连；Ga–O键长包含三组较短键长（1.99 Å）与三组较长键长（2.13 Å）。在第三个Ga³⁺位点中，Ga³⁺与四个O²⁻原子配位形成GaO4四面体，共顶点八面体的倾斜角范围为56°~61°；Ga–O键长包含一组较短键长（1.86 Å）与三组较长键长（1.96 Å）。在第四个Ga³⁺位点中，Ga³⁺为畸变三角平面配位构型，与三个等价的O²⁻原子配位，所有Ga–O键长均为1.83 Å。在第五个Ga³⁺位点中，Ga³⁺为三角平面配位构型，与三个等价的O²⁻原子配位，所有Ga–O键长均为1.78 Å。在第六个Ga³⁺位点中，Ga³⁺与六个O²⁻原子配位形成GaO6八面体，该八面体与一个GaO4四面体共顶点、与两个等价的NaO4四面体共顶点，并与五个GaO6八面体共边相连；Ga–O键距分布范围为1.96~2.14 Å。
体系中存在八个非等价的O²⁻位点：在第一个O²⁻位点中，O²⁻与一个Na⁺和三个等价的Ga³⁺原子配位，形成共顶点的ONaGa3四面体。在第二个O²⁻位点中，O²⁻为畸变T型配位构型，与三个等价的Ga³⁺原子配位。在第三个O²⁻位点中，O²⁻为畸变矩形跷跷板型配位构型，与四个Ga³⁺原子配位。在第四个O²⁻位点中，O²⁻为畸变矩形跷跷板型配位构型，与一个Na⁺和三个Ga³⁺原子配位。在第五个O²⁻位点中，O²⁻为三角非共面配位构型，与三个Ga³⁺原子配位。在第六个O²⁻位点中，O²⁻与一个Na⁺和三个Ga³⁺原子配位，形成兼具畸变共边与共顶点特征的ONaGa3四面体。在第七个O²⁻位点中，O²⁻与一个Na⁺和三个等价的Ga³⁺原子配位，形成共顶点的ONaGa3四面体。在第八个O²⁻位点中，O²⁻为畸变矩形跷跷板型配位构型，与四个Ga³⁺原子配位。