Materials Data on CaMnFeO5 by Materials Project

CaMnFeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.91 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Fe–O bond distances ranging from 1.84–1.88 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Fe–O bond distances ranging from 1.83–1.88 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Mn, and one Fe atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mn, and one Fe atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms. In the twentieth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two Fe atoms.CaMnFeO5 属于三斜晶系P1空间群（triclinic P1 space group），其晶体结构为三维网状结构。晶体结构中存在四个不等价的Ca原子位点。在第一个Ca原子位点中，Ca原子以7配位构型与8个O原子成键，Ca-O键的键长分布范围为2.29~2.92 Å。在第二个Ca原子位点中，Ca原子以7配位构型与8个O原子成键，Ca-O键的键长分布范围为2.29~2.91 Å。在第三个Ca原子位点中，Ca原子以7配位构型与8个O原子成键，Ca-O键的键长分布范围为2.29~2.92 Å。在第四个Ca原子位点中，Ca原子以7配位构型与8个O原子成键，Ca-O键的键长分布范围为2.29~2.92 Å。 晶体结构中存在四个不等价的Mn原子位点。在第一个Mn原子位点中，Mn原子与6个O原子配位形成MnO₆八面体（MnO6 octahedra），该八面体与4个等价的MnO₆八面体以及2个FeO₄四面体（FeO4 tetrahedra）共顶点相连，共顶点八面体的倾斜角范围为14~17°，Mn-O键的键长分布范围为1.91~2.04 Å。在第二个Mn原子位点中，Mn原子与6个O原子配位形成MnO₆八面体，该八面体与4个等价的MnO₆八面体以及2个FeO₄四面体共顶点相连，共顶点八面体的倾斜角范围为14~17°，Mn-O键的键长分布范围为1.91~2.04 Å。在第三个Mn原子位点中，Mn原子与6个O原子配位形成MnO₆八面体，该八面体与4个等价的MnO₆八面体以及2个FeO₄四面体共顶点相连，共顶点八面体的倾斜角范围为14~17°，Mn-O键的键长分布范围为1.91~2.04 Å。在第四个Mn原子位点中，Mn原子与6个O原子配位形成MnO₆八面体，该八面体与4个等价的MnO₆八面体以及2个FeO₄四面体共顶点相连，共顶点八面体的倾斜角范围为14~17°，Mn-O键的键长分布范围为1.91~2.04 Å。 晶体结构中存在四个不等价的Fe原子位点。在第一个Fe原子位点中，Fe原子与4个O原子配位形成FeO₄四面体，该四面体与2个MnO₆八面体以及2个等价的FeO₄四面体共顶点相连，共顶点八面体的倾斜角范围为36~43°，Fe-O键的键长分布范围为1.84~1.88 Å。在第二个Fe原子位点中，Fe原子与4个O原子配位形成FeO₄四面体，该四面体与2个MnO₆八面体以及2个等价的FeO₄四面体共顶点相连，共顶点八面体的倾斜角范围为37~43°，Fe-O键的键长分布范围为1.84~1.88 Å。在第三个Fe原子位点中，Fe原子与4个O原子配位形成FeO₄四面体，该四面体与2个MnO₆八面体以及2个等价的FeO₄四面体共顶点相连，共顶点八面体的倾斜角范围为37~43°，Fe-O键的键长分布范围为1.84~1.88 Å。在第四个Fe原子位点中，Fe原子与4个O原子配位形成FeO₄四面体，该四面体与2个MnO₆八面体以及2个等价的FeO₄四面体共顶点相连，共顶点八面体的倾斜角范围为37~43°，Fe-O键的键长分布范围为1.83~1.88 Å。 晶体结构中存在二十个不等价的O原子位点。在第一个O原子位点中，O原子以畸变矩形跷跷板型几何（distorted rectangular see-saw-like geometry）构型与2个Ca原子和2个Mn原子成键。在第二个O原子位点中，O原子以畸变矩形跷跷板型几何构型与2个Ca原子和2个Mn原子成键。在第三个O原子位点中，O原子以畸变矩形跷跷板型几何构型与2个Ca原子和2个Mn原子成键。在第四个O原子位点中，O原子以畸变矩形跷跷板型几何构型与2个Ca原子和2个Mn原子成键。在第五个O原子位点中，O原子以畸变矩形跷跷板型几何构型与2个Ca原子和2个Mn原子成键。在第六个O原子位点中，O原子以畸变矩形跷跷板型几何构型与2个Ca原子和2个Mn原子成键。在第七个O原子位点中，O原子以畸变矩形跷跷板型几何构型与2个Ca原子和2个Mn原子成键。在第八个O原子位点中，O原子以畸变矩形跷跷板型几何构型与2个Ca原子和2个Mn原子成键。在第九个O原子位点中，O原子以2配位构型与2个等价Ca原子、1个Mn原子以及1个Fe原子成键。在第十个O原子位点中，O原子以2配位构型与2个等价Ca原子、1个Mn原子以及1个Fe原子成键。在第十一个O原子位点中，O原子以2配位构型与2个等价Ca原子、1个Mn原子以及1个Fe原子成键。在第十二个O原子位点中，O原子以2配位构型与2个等价Ca原子、1个Mn原子以及1个Fe原子成键。在第十三个O原子位点中，O原子以畸变T型几何（distorted T-shaped geometry）构型与1个Ca原子、1个Mn原子以及1个Fe原子成键。在第十四个O原子位点中，O原子以畸变T型几何构型与1个Ca原子、1个Mn原子以及1个Fe原子成键。在第十五个O原子位点中，O原子以畸变T型几何构型与1个Ca原子、1个Mn原子以及1个Fe原子成键。在第十六个O原子位点中，O原子以畸变T型几何构型与1个Ca原子、1个Mn原子以及1个Fe原子成键。在第十七个O原子位点中，O原子以非共面三角几何（trigonal non-coplanar geometry）构型与1个Ca原子和2个Fe原子成键。在第十八个O原子位点中，O原子以非共面三角几何构型与1个Ca原子和2个Fe原子成键。在第十九个O原子位点中，O原子以非共面三角几何构型与1个Ca原子和2个Fe原子成键。在第二十个O原子位点中，O原子以非共面三角几何构型与1个Ca原子和2个Fe原子成键。