Materials Data on LaFe5Bi4O15 by Materials Project

LaFe5Bi4O15 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.56 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.51 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.52 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.48 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted OLaFe2Bi tetrahedra that share corners with three OLaFe2Bi tetrahedra and edges with two OFe2Bi2 tetrahedra. In the third O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLaFe2Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted corner-sharing OLaFe2Bi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted corner-sharing OLaFe2Bi tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted OLaFe2Bi tetrahedra that share corners with three OFe2Bi2 tetrahedra and an edgeedge with one OLaFe2Bi tetrahedra. In the thirteenth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLaFe2Bi tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom.

LaFe5Bi4O15 为钛铁矿衍生结构，结晶于三斜晶系（triclinic）P1空间群（space group）。该结构为三维骨架结构，包含两个不等价的La³⁺配位位点。在第一个La³⁺位点中，La³⁺采取六配位几何（coordinate geometry）构型与六个O²⁻原子配位，La–O键长分布范围为2.41~2.58 Å。在第二个La³⁺位点中，La³⁺同样采取六配位几何构型与六个O²⁻原子配位，La–O键长分布范围为2.41~2.56 Å。包含十个不等价的Fe³⁺位点。在第一个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为26°~29°，Fe–O键长分布范围为1.98~2.16 Å。在第二个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为27°~30°，Fe–O键长分布范围为1.97~2.17 Å。在第三个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为26°~30°，Fe–O键长分布范围为2.00~2.13 Å。在第四个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为24°~29°，Fe–O键长分布范围为1.98~2.17 Å。在第五个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为26°~29°，Fe–O键长分布范围为1.97~2.17 Å。在第六个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为24°~29°，Fe–O键长分布范围为2.01~2.12 Å。在第七个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为26°~29°，Fe–O键长分布范围为2.02~2.12 Å。在第八个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为26°~29°，Fe–O键长分布范围为1.99~2.14 Å。在第九个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为27°~30°，Fe–O键长分布范围为1.99~2.16 Å。在第十个Fe³⁺位点中，Fe³⁺与六个O²⁻原子配位形成共顶FeO₆八面体，共顶八面体的倾斜角范围为26°~29°，Fe–O键长分布范围为1.99~2.14 Å。包含八个不等价的Bi³⁺位点。在第一个Bi³⁺位点中，Bi³⁺采取六配位几何构型与六个O²⁻原子配位，Bi–O键长分布范围为2.33~2.49 Å。在第二个Bi³⁺位点中，Bi³⁺采取六配位几何构型与六个O²⁻原子配位，Bi–O键长分布范围为2.33~2.51 Å。在第三个Bi³⁺位点中，Bi³⁺采取六配位几何构型与六个O²⁻原子配位，Bi–O键长分布范围为2.33~2.48 Å。在第四个Bi³⁺位点中，Bi³⁺采取六配位几何构型与六个O²⁻原子配位，Bi–O键长分布范围为2.33~2.48 Å。在第五个Bi³⁺位点中，Bi³⁺采取六配位几何构型与六个O²⁻原子配位，Bi–O键长分布范围为2.30~2.52 Å。在第六个Bi³⁺位点中，Bi³⁺采取六配位几何构型与六个O²⁻原子配位，Bi–O键长分布范围为2.34~2.52 Å。在第七个Bi³⁺位点中，Bi³⁺采取六配位几何构型与六个O²⁻原子配位，Bi–O键长分布范围为2.33~2.50 Å。在第八个Bi³⁺位点中，Bi³⁺采取六配位几何构型与六个O²⁻原子配位，Bi–O键长分布范围为2.34~2.48 Å。包含三十个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变跷跷板型配位几何（distorted see-saw-like geometry）与两个Fe³⁺和两个Bi³⁺原子配位。在第二个O²⁻位点中，O²⁻与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位，形成畸变OLaFe₂Bi四面体，该四面体与三个OLaFe₂Bi四面体共顶，并与两个OFe₂Bi₂四面体共边。在第三个O²⁻位点中，O²⁻与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位，形成兼具畸变共边与共顶特征的OLaFe₂Bi四面体。在第四个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第五个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第六个O²⁻位点中，O²⁻与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位，形成畸变共顶OLaFe₂Bi四面体。在第七个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第八个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第九个O²⁻位点中，O²⁻与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位，形成畸变共顶OLaFe₂Bi四面体。在第十个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第十一个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第十二个O²⁻位点中，O²⁻与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位，形成畸变OLaFe₂Bi四面体，该四面体与三个OFe₂Bi₂四面体共顶，并与一个OLaFe₂Bi四面体共边。在第十三个O²⁻位点中，O²⁻与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位，形成兼具畸变共边与共顶特征的OLaFe₂Bi四面体。在第十四个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第十五个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第十六个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位。在第十七个O²⁻位点中，O²⁻与两个Fe³⁺和两个Bi³⁺原子配位，形成兼具畸变共边与共顶特征的OFe₂Bi₂四面体。在第十八个O²⁻位点中，O²⁻以四配位几何（4-coordinate geometry）构型与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位。在第十九个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第二十个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第二十一个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第二十二个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第二十三个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第二十四个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位。在第二十五个O²⁻位点中，O²⁻以四配位几何构型与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位。在第二十六个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第二十七个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与两个Fe³⁺和两个Bi³⁺原子配位。在第二十八个O²⁻位点中，O²⁻与两个Fe³⁺和两个Bi³⁺原子配位，形成兼具畸变共边与共顶特征的OFe₂Bi₂四面体。在第二十九个O²⁻位点中，O²⁻以四配位几何构型与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位。在第三十个O²⁻位点中，O²⁻以畸变跷跷板型配位几何与一个La³⁺、两个Fe³⁺及一个Bi³⁺原子配位。