Materials Data on Fe9Cu3O16 by Materials Project

Fe9Cu3O16 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five CuO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four CuO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.07 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.16 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu+1.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu+1.67+ atom.

Fe9Cu3O16 具有类尖晶石（Spinel-like）结构，结晶于三斜晶系P-1空间群，其结构为三维框架。存在6个不等价的三价铁（Fe³+）位点。在第一个Fe³+位点中，Fe³+与4个O²-原子配位形成FeO4四面体，该四面体与5个CuO6八面体和7个FeO6八面体共享顶点。共享顶点的八面体倾斜角范围为55°~59°，Fe-O键长分布于1.91~1.95 Å之间。在第二个Fe³+位点中，Fe³+与4个O²-原子配位形成FeO4四面体，该四面体与4个CuO6八面体和8个FeO6八面体共享顶点。共享顶点的八面体倾斜角范围为54°~59°，Fe-O键长分布于1.89~1.99 Å之间。在第三个Fe³+位点中，Fe³+与6个O²-原子配位形成FeO6八面体，该八面体与6个FeO4四面体共享顶点、与3个FeO6八面体和3个CuO6八面体共享边。Fe-O键长分布于2.03~2.11 Å之间。在第四个Fe³+位点中，Fe³+与6个O²-原子配位形成FeO6八面体，该八面体与6个FeO4四面体共享顶点、与2个等价的CuO6八面体和4个FeO6八面体共享边。Fe-O键长分布于2.03~2.07 Å之间。在第五个Fe³+位点中，Fe³+与6个O²-原子配位形成FeO6八面体，该八面体与6个FeO4四面体共享顶点、与2个等价的FeO6八面体和4个CuO6八面体共享边。Fe-O键长包含2个较短的键（2.05 Å）与4个较长的键（2.06 Å）。在第六个Fe³+位点中，Fe³+与6个O²-原子配位形成FeO6八面体，该八面体与6个FeO4四面体共享顶点、与2个等价的CuO6八面体和4个FeO6八面体共享边。Fe-O键长分布于2.05~2.07 Å之间。存在2个不等价的+1.67价铜（Cu⁺1.67）位点。在第一个Cu⁺1.67位点中，Cu⁺1.67与6个O²-原子配位形成CuO6八面体，该八面体与6个FeO4四面体共享顶点、与1个CuO6八面体共享边、与5个FeO6八面体共享边。Cu-O键长分布于2.09~2.16 Å之间。在第二个Cu⁺1.67位点中，Cu⁺1.67与6个O²-原子配位形成CuO6八面体，该八面体与6个FeO4四面体共享顶点、与2个等价的CuO6八面体和4个FeO6八面体共享边。Cu-O键长分布于2.08~2.18 Å之间。存在8个不等价的O²-位点。在第一个O²-位点中，O²-与4个Fe³+原子配位形成畸变的共享顶点OFe4三角锥。在第二个O²-位点中，O²-以矩形跷跷板状配位几何构型与3个Fe³+和1个Cu⁺1.67原子配位。在第三个O²-位点中，O²-以矩形跷跷板状配位几何构型与3个Fe³+和1个Cu⁺1.67原子配位。在第四个O²-位点中，O²-以矩形跷跷板状配位几何构型与3个Fe³+和1个Cu⁺1.67原子配位。在第五个O²-位点中，O²-以矩形跷跷板状配位几何构型与2个Fe³+和2个Cu⁺1.67原子配位。在第六个O²-位点中，O²-以矩形跷跷板状配位几何构型与3个Fe³+和1个Cu⁺1.67原子配位。在第七个O²-位点中，O²-以矩形跷跷板状配位几何构型与2个Fe³+和2个Cu⁺1.67原子配位。在第八个O²-位点中，O²-以矩形跷跷板状配位几何构型与3个Fe³+和1个Cu⁺1.67原子配位。