Materials Data on Ba3MnV4O14 by Materials Project

Ba3V4MnO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.20 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.69–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of V–O bond distances ranging from 1.68–1.86 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.69–1.86 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.34 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, and two equivalent Mn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V5+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom.

Ba₃V₄MnO₁₄结晶于单斜晶系（monoclinic）P2₁/c空间群（space group），其结构为三维骨架结构（three-dimensional framework）。体系中存在3个不等价的Ba²⁺配位位点：第一个Ba²⁺位点中，Ba²⁺以10配位几何（10-coordinate geometry）与10个O²⁻原子配位，Ba-O键长（bond distances）分布范围为2.78~3.27 Å；第二个Ba²⁺位点中，Ba²⁺以9配位几何（9-coordinate geometry）与9个O²⁻原子配位，Ba-O键长分布范围为2.68~3.06 Å；第三个Ba²⁺位点中，Ba²⁺以9配位几何与9个O²⁻原子配位，Ba-O键长分布范围为2.66~3.20 Å。
体系中存在4个不等价的V⁵⁺配位位点：第一个V⁵⁺位点中，V⁵⁺与4个O²⁻原子配位形成VO₄四面体（VO₄ tetrahedra），该四面体与1个MnO₆八面体（MnO₆ octahedra）及1个VO₄四面体共顶点（corner-sharing），共顶点八面体倾斜角为52°，V-O键长分布范围为1.69~1.85 Å；第二个V⁵⁺位点中，V⁵⁺与4个O²⁻原子配位形成VO₄四面体，该四面体与3个等价的MnO₆八面体及1个VO₄四面体共顶点，共顶点八面体倾斜角范围为35~60°，V-O键长分布范围为1.68~1.86 Å；第三个V⁵⁺位点中，V⁵⁺与4个O²⁻原子配位形成VO₄四面体，该四面体与1个MnO₆八面体及1个VO₄四面体共顶点，共顶点八面体倾斜角为48°，V-O键长分布范围为1.71~1.83 Å；第四个V⁵⁺位点中，V⁵⁺与4个O²⁻原子配位形成VO₄四面体，该四面体与1个MnO₆八面体及1个VO₄四面体共顶点，共顶点八面体倾斜角为54°，V-O键长分布范围为1.69~1.86 Å。
Mn²⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个VO₄四面体共顶点，并与1个MnO₆八面体共边（edge-sharing），Mn-O键长分布范围为2.11~2.34 Å。
体系中存在14个不等价的O²⁻配位位点：第一个O²⁻位点中，O²⁻以畸变单键几何（distorted single-bond geometry）与2个Ba²⁺及1个V⁵⁺原子配位；第二个O²⁻位点中，O²⁻以2配位几何与2个Ba²⁺、1个V⁵⁺及1个Mn²⁺原子配位；第三个O²⁻位点中，O²⁻以畸变单键几何与3个Ba²⁺及1个V⁵⁺原子配位；第四个O²⁻位点中，O²⁻以畸变120°键角弯曲几何（distorted bent 120 degrees geometry）与2个Ba²⁺及2个V⁵⁺原子配位；第五个O²⁻位点中，O²⁻以4配位几何（4-coordinate geometry）与1个Ba²⁺、1个V⁵⁺及2个等价Mn²⁺原子配位；第六个O²⁻位点中，O²⁻以畸变单键几何与2个Ba²⁺及1个V⁵⁺原子配位；第七个O²⁻位点中，O²⁻以畸变150°键角弯曲几何（distorted bent 150 degrees geometry）与1个V⁵⁺及1个Mn²⁺原子配位；第八个O²⁻位点中，O²⁻以2配位几何与1个Ba²⁺、1个V⁵⁺及1个Mn²⁺原子配位；第九个O²⁻位点中，O²⁻以畸变单键几何与3个Ba²⁺及1个V⁵⁺原子配位；第十个O²⁻位点中，O²⁻以1配位几何（1-coordinate geometry）与3个Ba²⁺及1个V⁵⁺原子配位；第十一个O²⁻位点中，O²⁻以120°键角弯曲几何与2个Ba²⁺及2个V⁵⁺原子配位；第十二个O²⁻位点中，O²⁻以畸变120°键角弯曲几何与2个Ba²⁺、1个V⁵⁺及1个Mn²⁺原子配位；第十三个O²⁻位点中，O²⁻以畸变单键几何与3个Ba²⁺及1个V⁵⁺原子配位；第十四个O²⁻位点中，O²⁻以畸变单键几何与2个Ba²⁺及1个V⁵⁺原子配位。