Materials Data on SrGa12O19 by Materials Project

SrGa12O19 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six GaO6 octahedra, edges with three equivalent GaO5 trigonal bipyramids, and faces with six GaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.94 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with three GaO4 tetrahedra, a cornercorner with one GaO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five GaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ga–O bond distances ranging from 1.91–2.10 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with three GaO4 tetrahedra, a cornercorner with one GaO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five GaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ga–O bond distances ranging from 1.91–2.12 Å. 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 53–59°. There is three shorter (1.90 Å) and one longer (1.91 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra, corners with three equivalent GaO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.97 Å) and three longer (2.09 Å) Ga–O bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra, corners with three equivalent GaO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Ga–O bond length. In the seventh Ga3+ site, Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with twelve GaO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Ga–O bond distances ranging from 1.86–2.51 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is one shorter (1.90 Å) and three longer (1.91 Å) Ga–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

SrGa₁₂O₁₉结晶于六方晶系P6₃mc空间群，其晶体结构为三维骨架结构。Sr²⁺与12个O²⁻配位形成SrO₁₂立方八面体（cuboctahedron），该立方八面体与6个等价的SrO₁₂立方八面体共角、与6个GaO₆八面体（octahedron）共边、与3个等价的GaO₅三角双锥（trigonal bipyramid）共边，同时还与6个GaO₆八面体共面。Sr-O键长分布范围为2.82~2.94 Å。
体系中存在8种不等价的Ga³⁺配位位点：在第一种Ga³⁺位点中，Ga³⁺与6个O²⁻配位形成GaO₆八面体，该八面体与2个等价的GaO₆八面体共角、与3个GaO₄四面体（tetrahedron）共角、与1个GaO₅三角双锥共角-角、与1个SrO₁₂立方八面体共边-边，同时还与5个GaO₆八面体共边。其共角八面体倾斜角为53°，Ga-O键长分布范围为1.91~2.10 Å。在第二种Ga³⁺位点中，Ga³⁺与6个O²⁻配位形成GaO₆八面体，该八面体与2个等价的GaO₆八面体共角、与3个GaO₄四面体共角、与1个GaO₅三角双锥共角-角、与1个SrO₁₂立方八面体共边-边，同时还与5个GaO₆八面体共边。其共角八面体倾斜角为53°，Ga-O键长分布范围为1.91~2.12 Å。在第三种Ga³⁺位点中，Ga³⁺与4个O²⁻配位形成共角连接的GaO₄四面体，其共角八面体倾斜角范围为53°~59°，Ga-O键长包含3个较短键长（1.90 Å）与1个较长键长（1.91 Å）。在第四种Ga³⁺位点中，Ga³⁺与6个O²⁻配位形成GaO₆八面体，该八面体与6个等价的GaO₆八面体共角、与3个等价的GaO₅三角双锥共角、与3个等价的SrO₁₂立方八面体共面、同时还与1个GaO₆八面体共面-面。其共角八面体倾斜角为53°，Ga-O键长包含3个较短键长（1.97 Å）与3个较长键长（2.09 Å）。在第五种Ga³⁺位点中，Ga³⁺与6个O²⁻配位形成GaO₆八面体，该八面体与6个等价的GaO₆八面体共角、与3个等价的GaO₅三角双锥共角、与3个等价的SrO₁₂立方八面体共面、同时还与1个GaO₆八面体共面-面。其共角八面体倾斜角为53°，Ga-O键长包含3个较短键长（1.97 Å）与3个较长键长（2.07 Å）。在第六种Ga³⁺位点中，Ga³⁺与6个O²⁻配位形成GaO₆八面体，该八面体与6个GaO₄四面体共角、与6个GaO₆八面体共边，其Ga-O键长包含3个较短键长（1.99 Å）与3个较长键长（2.00 Å）。在第七种Ga³⁺位点中，Ga³⁺与5个O²⁻配位形成畸变的GaO₅三角双锥，该三角双锥与12个GaO₆八面体共角、与3个等价的SrO₁₂立方八面体共边。其共角八面体倾斜角范围为38°~62°，Ga-O键长分布范围为1.86~2.51 Å。在第八种Ga³⁺位点中，Ga³⁺与4个O²⁻配位形成共角连接的GaO₄四面体，其共角八面体倾斜角范围为53°~59°，Ga-O键长包含1个较短键长（1.90 Å）与3个较长键长（1.91 Å）。
体系中存在9种不等价的O²⁻配位位点：在第一种O²⁻位点中，O²⁻为4配位构型，与4个Ga³⁺配位。在第二种O²⁻位点中，O²⁻为矩形跷跷板状构型，与4个Ga³⁺配位。在第三种O²⁻位点中，O²⁻为畸变四面体构型，与4个Ga³⁺配位。在第四种O²⁻位点中，O²⁻为矩形跷跷板状构型，与4个Ga³⁺配位。在第五种O²⁻位点中，O²⁻为矩形跷跷板状构型，与4个Ga³⁺配位。在第六种O²⁻位点中，O²⁻为3配位构型，与1个Sr²⁺和3个Ga³⁺配位。在第七种O²⁻位点中，O²⁻为3配位构型，与1个Sr²⁺和3个Ga³⁺配位。在第八种O²⁻位点中，O²⁻为5配位构型，与2个等价的Sr²⁺和3个Ga³⁺配位。在第九种O²⁻位点中，O²⁻为矩形跷跷板状构型，与4个Ga³⁺配位。