Materials Data on Li2Cr3WO8 by Materials Project

Li2WCr3O8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with three CrO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.78–2.01 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CrO6 octahedra, corners with six LiO4 tetrahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of W–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one W6+, and two Cr+2.67+ atoms to form distorted OLiCr2W tetrahedra that share corners with three OLiCr3 tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, an edgeedge with one OLiCr2W tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr+2.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with four OLiCr2W tetrahedra and corners with three equivalent OLiCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one W6+, and two Cr+2.67+ atoms to form distorted OLiCr2W tetrahedra that share corners with three OLiCr2W tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, an edgeedge with one OLiCr2W tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid.

Li₂WCr₃O₈为尖晶石衍生结构，结晶于单斜晶系Cc空间群。该结构为三维骨架结构。体系中存在两个非等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与四个O²⁻原子配位，形成LiO₄四面体；该四面体与三个等价的WO₆八面体共角，同时与九个CrO₆八面体共角。共角八面体的倾斜角范围为58°~61°，Li-O键的键长分布在1.98~2.02 Å之间。
在第二个Li⁺位点中，Li⁺与四个O²⁻原子配位，形成畸变的LiO₄四面体；该四面体与三个等价的WO₆八面体共角、与三个CrO₆八面体共角，并与三个CrO₆八面体共边。共角八面体的倾斜角范围为61°~63°，Li-O键的键长分布在1.78~2.01 Å之间。
六价钨离子（W⁶+）与六个O²⁻原子配位，形成WO₆八面体；该八面体与六个CrO₆八面体共角、与六个LiO₄四面体共角，并与三个CrO₆八面体共边。共角八面体的倾斜角范围为50°~51°，W-O键的键长分布在1.98~2.07 Å之间。
体系中存在三个非等价的Cr².⁶⁷+位点。在第一个Cr².⁶⁷+位点中，Cr².⁶⁷+与六个O²⁻原子配位，形成CrO₆八面体；该八面体与两个等价的WO₆八面体共角、与四个LiO₄四面体共角，与一个WO₆八面体共边、与四个CrO₆八面体共边，并与一个LiO₄四面体共边。共角八面体的倾斜角为51°，Cr-O键的键长分布在1.97~2.07 Å之间。
在第二个Cr².⁶⁷+位点中，Cr².⁶⁷+与六个O²⁻原子配位，形成CrO₆八面体；该八面体与两个等价的WO₆八面体共角、与四个LiO₄四面体共角，与一个WO₆八面体共边、与四个CrO₆八面体共边，并与一个LiO₄四面体共边。共角八面体的倾斜角为50°，Cr-O键的键长分布在1.97~2.10 Å之间。
在第三个Cr².⁶⁷+位点中，Cr².⁶⁷+与六个O²⁻原子配位，形成CrO₆八面体；该八面体与两个等价的WO₆八面体共角、与四个LiO₄四面体共角，与一个WO₆八面体共边、与四个CrO₆八面体共边，并与一个LiO₄四面体共边。共角八面体的倾斜角范围为50°~51°，Cr-O键的键长分布在1.97~2.10 Å之间。
体系中存在八个非等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板型配位模式与一个Li⁺、一个W⁶+以及两个Cr².⁶⁷+原子配位。在第二个O²⁻位点中，O²⁻以矩形跷跷板型配位模式与一个Li⁺、一个W⁶+以及两个Cr².⁶⁷+原子配位。在第三个O²⁻位点中，O²⁻与一个Li⁺、一个W⁶+以及两个Cr².⁶⁷+原子配位，形成畸变的OLiCr₂W四面体；该四面体与三个OLiCr₃四面体共角，与一个OLiCr₃三角锥共顶，与一个OLiCr₂W四面体共边，并与一个OLiCr₃三角锥共边。在第四个O²⁻位点中，O²⁻与一个Li⁺以及三个Cr².⁶⁷+原子配位，形成兼具畸变共角与共边特征的OLiCr₃三角锥结构。在第五个O²⁻位点中，O²⁻与一个Li⁺以及三个Cr².⁶⁷+原子配位，形成畸变的OLiCr₃四面体；该四面体与四个OLiCr₂W四面体共角，并与三个等价的OLiCr₃三角锥共角。在第六个O²⁻位点中，O²⁻以矩形跷跷板型配位模式与一个Li⁺、一个W⁶+以及两个Cr².⁶⁷+原子配位。在第七个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位模式与一个Li⁺、一个W⁶+以及两个Cr².⁶⁷+原子配位。在第八个O²⁻位点中，O²⁻与一个Li⁺、一个W⁶+以及两个Cr².⁶⁷+原子配位，形成畸变的OLiCr₂W四面体；该四面体与三个OLiCr₂W四面体共角，与一个OLiCr₃三角锥共顶，与一个OLiCr₂W四面体共边，并与一个OLiCr₃三角锥共边。