Materials Data on NaFe11O17 by Materials Project

NaFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.90–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.93–2.98 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is five shorter (1.99 Å) and one longer (2.00 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.90 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.78–1.92 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.92 Å) and three longer (1.95 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

NaFe₁₁O₁₇为β-硫化铟衍生结构，结晶于三斜晶系P1空间群。该结构为三维骨架结构。存在两个不等价的Na¹⁺位点：在第一个Na¹⁺位点中，Na¹⁺以六配位几何构型与六个O²⁻原子配位，Na–O键长分布范围为2.90~2.98 Å；在第二个Na¹⁺位点中，Na¹⁺同样以六配位几何构型与六个O²⁻原子配位，Na–O键长分布范围为2.93~2.98 Å。存在22个不等价的Fe³⁺位点：在第一个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.16 Å。在第二个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.15 Å。在第三个Fe³⁺位点中，Fe³⁺与四个O²⁻原子配位形成FeO₄四面体配位多面体，该多面体与六个FeO₆八面体配位多面体共享顶点，并与一个FeO₄四面体配位多面体共享双顶点，共享顶点的八面体倾斜角范围为54°~58°，Fe–O键长分布范围为1.80~1.92 Å。在第四个Fe³⁺位点中，Fe³⁺与四个O²⁻原子配位形成顶点共享的FeO₄四面体配位多面体，共享顶点的八面体倾斜角范围为52°~60°，Fe–O键长分布范围为1.90~1.97 Å。在第五个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与六个FeO₄四面体配位多面体共享顶点，并与六个FeO₆八面体配位多面体共享棱边，存在4条键长为1.98 Å的较短Fe–O键与2条键长为1.99 Å的较长Fe–O键。在第六个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与六个FeO₄四面体配位多面体共享顶点，并与六个FeO₆八面体配位多面体共享棱边，存在5条键长为1.99 Å的较短Fe–O键与1条键长为2.00 Å的较长Fe–O键。在第七个Fe³⁺位点中，Fe³⁺与四个O²⁻原子配位形成FeO₄四面体配位多面体，该多面体与六个FeO₆八面体配位多面体共享顶点，并与一个FeO₄四面体配位多面体共享双顶点，共享顶点的八面体倾斜角范围为55°~57°，Fe–O键长分布范围为1.77~1.90 Å。在第八个Fe³⁺位点中，Fe³⁺与四个O²⁻原子配位形成顶点共享的FeO₄四面体配位多面体，共享顶点的八面体倾斜角范围为53°~60°，存在1条键长为1.94 Å的较短Fe–O键与3条键长为1.95 Å的较长Fe–O键。在第九个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.15 Å。在第十个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.16 Å。在第十一个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.94~2.18 Å。在第十二个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.16 Å。在第十三个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.15 Å。在第十四个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.14 Å。在第十五个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.15 Å。在第十六个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.15 Å。在第十七个Fe³⁺位点中，Fe³⁺与四个O²⁻原子配位形成FeO₄四面体配位多面体，该多面体与六个FeO₆八面体配位多面体共享顶点，并与一个FeO₄四面体配位多面体共享双顶点，共享顶点的八面体倾斜角范围为56°~57°，Fe–O键长分布范围为1.78~1.92 Å。在第十八个Fe³⁺位点中，Fe³⁺与四个O²⁻原子配位形成FeO₄四面体配位多面体，该多面体与六个FeO₆八面体配位多面体共享顶点，并与一个FeO₄四面体配位多面体共享双顶点，共享顶点的八面体倾斜角为56°，Fe–O键长分布范围为1.80~1.92 Å。在第十九个Fe³⁺位点中，Fe³⁺与四个O²⁻原子配位形成顶点共享的FeO₄四面体配位多面体，共享顶点的八面体倾斜角范围为53°~60°，存在1条键长为1.94 Å的较短Fe–O键与3条键长为1.95 Å的较长Fe–O键。在第二十个Fe³⁺位点中，Fe³⁺与四个O²⁻原子配位形成顶点共享的FeO₄四面体配位多面体，共享顶点的八面体倾斜角范围为53°~60°，存在1条键长为1.92 Å的较短Fe–O键与3条键长为1.95 Å的较长Fe–O键。在第二十一个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.96~2.16 Å。在第二十二个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成FeO₆八面体配位多面体，该多面体与五个FeO₄四面体配位多面体共享顶点，并与五个FeO₆八面体配位多面体共享棱边，Fe–O键长分布范围为1.95~2.15 Å。存在34个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第二个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第三个O²⁻位点中，O²⁻以四配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第四个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第五个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第六个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第七个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第八个O²⁻位点中，O²⁻以直线型配位几何与两个Fe³⁺原子配位。在第九个O²⁻位点中，O²⁻以畸变三角非共面配位几何与三个Fe³⁺原子配位。在第十个O²⁻位点中，O²⁻以畸变三角非共面配位几何与三个Fe³⁺原子配位。在第十一个O²⁻位点中，O²⁻以畸变三角非共面配位几何与三个Fe³⁺原子配位。在第十二个O²⁻位点中，O²⁻以畸变三角非共面配位几何与三个Fe³⁺原子配位。在第十三个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第十四个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第十五个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第十六个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第十七个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第十八个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第十九个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第二十个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第二十一个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第二十二个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第二十三个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第二十四个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第二十五个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第二十六个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第二十七个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第二十八个O²⁻位点中，O²⁻以三配位几何与1个Na¹⁺原子和三个Fe³⁺原子配位。在第二十九个O²⁻位点中，O²⁻以直线型配位几何与两个Fe³⁺原子配位。在第三十个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第三十一个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第三十二个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第三十三个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。在第三十四个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与四个Fe³⁺原子配位。