Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. There are four inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.99 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–1.97 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

Li₄V₃P₈O₂₉结晶于单斜晶系C2空间群（monoclinic C2 space group），其结构为三维骨架结构。该晶体存在4个非等价的Li⁺位点：在第一个Li⁺位点中，Li⁺采取四配位几何（4-coordinate geometry）构型，与4个O²⁻原子成键，Li-O键长分布范围为1.92~2.24 Å；在第二个Li⁺位点中，Li⁺同样采取四配位几何构型，与4个O²⁻原子成键，Li-O键长分布范围为1.99~2.21 Å；在第三个Li⁺位点中，Li⁺与4个O²⁻原子配位形成畸变的LiO₄四面体（distorted LiO4 tetrahedra），该四面体与一个LiO₄四面体共享一个顶点、与4个PO₄四面体（PO4 tetrahedra）共享顶点，并与一个VO₆八面体（VO6 octahedra）共享一条棱，此处Li-O键长分布范围为1.89~2.24 Å；在第四个Li⁺位点中，Li⁺与4个O²⁻原子配位形成畸变的LiO₄四面体，该四面体与一个LiO₄四面体共享一个顶点、与4个PO₄四面体共享顶点，并与一个VO₆八面体共享一条棱，此处Li-O键长分布范围为1.99~2.21 Å。

该晶体存在4个非等价的V⁴·⁶⁺位点：在第一个V⁴·⁶⁺位点中，V⁴·⁶⁺与6个O²⁻原子配位形成VO₆八面体，该八面体与6个PO₄四面体共享顶点，V-O键长分布范围为1.82~1.99 Å；在第二个V⁴·⁶⁺位点中，V⁴·⁶⁺与6个O²⁻原子配位形成VO₆八面体，该八面体与6个PO₄四面体共享顶点，并与一个LiO₄四面体共享一条棱，V-O键长分布范围为1.82~2.01 Å；在第三个V⁴·⁶⁺位点中，V⁴·⁶⁺与6个O²⁻原子配位形成VO₆八面体，该八面体与6个PO₄四面体共享顶点，V-O键长分布范围为1.91~1.97 Å；在第四个V⁴·⁶⁺位点中，V⁴·⁶⁺与6个O²⁻原子配位形成VO₆八面体，该八面体与6个PO₄四面体共享顶点，并与两个等价的LiO₄四面体共享棱边，V-O键长分布范围为1.88~2.00 Å。

该晶体存在8个非等价的P⁵+位点：在第一个P⁵+位点中，P⁵+与4个O²⁻原子配位形成PO₄四面体，该四面体与2个VO₆八面体共享顶点，并与一个PO₄四面体共享一个顶点，共顶点八面体的倾斜角范围为36°~42°，P-O键长分布范围为1.47~1.65 Å；在第二个P⁵+位点中，P⁵+与4个O²⁻原子配位形成PO₄四面体，该四面体与2个VO₆八面体共享顶点，并与一个PO₄四面体共享一个顶点，共顶点八面体的倾斜角范围为40°~45°，P-O键长分布范围为1.48~1.62 Å；在第三个P⁵+位点中，P⁵+与4个O²⁻原子配位形成PO₄四面体，该四面体与2个等价的VO₆八面体共享顶点、与一个LiO₄四面体共享一个顶点，并与一个PO₄四面体共享一个顶点，共顶点八面体的倾斜角为37°，P-O键长分布范围为1.47~1.64 Å；在第四个P⁵+位点中，P⁵+与4个O²⁻原子配位形成PO₄四面体，该四面体与3个VO₆八面体共享顶点，并与一个LiO₄四面体共享一个顶点，共顶点八面体的倾斜角范围为29°~35°，P-O键长分布范围为1.48~1.61 Å；在第五个P⁵+位点中，P⁵+与4个O²⁻原子配位形成PO₄四面体，该四面体与3个VO₆八面体共享顶点，并与一个LiO₄四面体共享一个顶点，共顶点八面体的倾斜角范围为30°~36°，P-O键长分布范围为1.49~1.62 Å；在第六个P⁵+位点中，P⁵+与4个O²⁻原子配位形成PO₄四面体，该四面体与2个等价的VO₆八面体共享顶点、与一个LiO₄四面体共享一个顶点，并与一个PO₄四面体共享一个顶点，共顶点八面体的倾斜角范围为41°~47°，P-O键长分布范围为1.50~1.59 Å；在第七个P⁵+位点中，P⁵+与4个O²⁻原子配位形成PO₄四面体，该四面体与2个VO₆八面体共享顶点、与一个PO₄四面体共享一个顶点，并与2个LiO₄四面体共享顶点，共顶点八面体的倾斜角范围为38°~40°，P-O键长分布范围为1.50~1.62 Å；在第八个P⁵+位点中，P⁵+与4个O²⁻原子配位形成PO₄四面体，该四面体与2个VO₆八面体共享顶点、与一个PO₄四面体共享一个顶点，并与2个LiO₄四面体共享顶点，共顶点八面体的倾斜角范围为39°~46°，P-O键长分布范围为1.50~1.60 Å。

该晶体存在30个非等价的O²⁻位点：在第一个O²⁻位点中，O²⁻采取平面三角形配位构型（trigonal planar geometry），与2个Li⁺和1个P⁵+原子成键；在第二个O²⁻位点中，O²⁻采取畸变平面三角形配位构型，与1个Li⁺、1个V⁴·⁶⁺和1个P⁵+原子成键；在第三个O²⁻位点中，O²⁻采取120°弯曲配位构型（bent 120 degrees geometry），与1个Li⁺和1个P⁵+原子成键；在第四个O²⁻位点中，O²⁻采取畸变平面三角形配位构型，与1个Li⁺、1个V⁴·⁶⁺和1个P⁵+原子成键；在第五个O²⁻位点中，O²⁻采取150°弯曲配位构型（bent 150 degrees geometry），与1个V⁴·⁶⁺和1个P⁵+原子成键；在第六个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第七个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第八个O²⁻位点中，O²⁻采取平面三角形配位构型，与2个Li⁺和1个P⁵+原子成键；在第九个O²⁻位点中，O²⁻采取畸变平面三角形配位构型，与1个Li⁺、1个V⁴·⁶⁺和1个P⁵+原子成键；在第十个O²⁻位点中，O²⁻采取三配位几何构型（3-coordinate geometry），与1个Li⁺、1个V⁴·⁶⁺和1个P⁵+原子成键；在第十一个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第十二个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第十三个O²⁻位点中，O²⁻采取单键配位构型（single-bond geometry），仅与1个P⁵+原子成键；在第十四个O²⁻位点中，O²⁻采取单键配位构型，仅与1个P⁵+原子成键；在第十五个O²⁻位点中，O²⁻采取三配位几何构型，与1个Li⁺、1个V⁴·⁶⁺和1个P⁵+原子成键；在第十六个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第十七个O²⁻位点中，O²⁻采取三配位几何构型，与1个Li⁺、1个V⁴·⁶⁺和1个P⁵+原子成键；在第十八个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第十九个O²⁻位点中，O²⁻采取畸变120°弯曲配位构型，与2个P⁵+原子成键；在第二十个O²⁻位点中，O²⁻采取单键配位构型，仅与1个P⁵+原子成键；在第二十一个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第二十二个O²⁻位点中，O²⁻采取三配位几何构型，与1个Li⁺、1个V⁴·⁶⁺和1个P⁵+原子成键；在第二十三个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第二十四个O²⁻位点中，O²⁻采取畸变平面三角形配位构型，与1个Li⁺、1个V⁴·⁶⁺和1个P⁵+原子成键；在第二十五个O²⁻位点中，O²⁻采取畸变120°弯曲配位构型，与2个等价的P⁵+原子成键；在第二十六个O²⁻位点中，O²⁻采取平面三角形配位构型，与2个Li⁺和1个P⁵+原子成键；在第二十七个O²⁻位点中，O²⁻采取150°弯曲配位构型，与1个V⁴·⁶⁺和1个P⁵+原子成键；在第二十八个O²⁻位点中，O²⁻采取120°弯曲配位构型，与1个Li⁺和1个P⁵+原子成键；在第二十九个O²⁻位点中，O²⁻采取畸变120°弯曲配位构型，与2个P⁵+原子成键；在第三十个O²⁻位点中，O²⁻采取120°弯曲配位构型，与2个等价的P⁵+原子成键。