Materials Data on Li4(CuO2)3 by Materials Project

Li4(CuO2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.05–2.43 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share edges with two equivalent LiO5 trigonal bipyramids and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.88 Å) and three longer (1.89 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.89 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu+2.67+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids.Li₄(CuO₂)₃晶体属于单斜晶系Cm空间群，其结构为三维网状。该体系存在5个不等价的Li⁺位点：在第一个Li⁺位点中，Li⁺与5个O²⁻配位形成畸变的LiO₅三角双锥多面体，该多面体与2个等价的LiO₄三角锥共享顶点，与1个LiO₅四方锥和1个LiO₅三角双锥共享边，Li-O键长分布范围为2.05~2.43 Å。在第二个Li⁺位点中，Li⁺采取矩形跷跷板型配位几何与4个O²⁻结合，Li-O键长分布范围为1.95~2.04 Å。在第三个Li⁺位点中，Li⁺采取畸变矩形跷跷板型配位几何与4个O²⁻结合，Li-O键长分布范围为1.91~2.07 Å。在第四个Li⁺位点中，Li⁺与4个O²⁻配位形成畸变的LiO₄三角锥多面体，该多面体与2个等价的LiO₅三角双锥共享顶点，与1个LiO₄三角锥共享顶点，与1个LiO₅四方锥共享边，Li-O键长分布范围为1.94~2.01 Å。在第五个Li⁺位点中，Li⁺与5个O²⁻配位形成LiO₅四方锥多面体，该多面体与2个等价的LiO₅三角双锥以及2个等价的LiO₄三角锥共享边，Li-O键长分布范围为2.06~2.14 Å。该体系存在4个不等价的Cu^+2.67位点：在第一个Cu^+2.67位点中，Cu^+2.67采取平面正方形配位几何与4个O²⁻结合，存在1根较短的Cu-O键（1.88 Å）和3根较长的Cu-O键（1.89 Å）。在第二个Cu^+2.67位点中，Cu^+2.67采取矩形跷跷板型配位几何与4个O²⁻结合，Cu-O键长分布范围为1.86~1.89 Å。在第三个Cu^+2.67位点中，Cu^+2.67采取平面正方形配位几何与4个O²⁻结合，所有Cu-O键长均为1.90 Å。在第四个Cu^+2.67位点中，Cu^+2.67采取平面正方形配位几何与4个O²⁻结合，存在2根较短的Cu-O键（1.89 Å）和2根较长的Cu-O键（1.92 Å）。该体系存在8个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻与3个Li⁺和2个等价的Cu^+2.67结合，形成兼具畸变顶点共享与边共享的OLi₃Cu₂三角双锥结构。在第二个O²⁻位点中，O²⁻采取矩形跷跷板型配位几何与2个等价的Li⁺和2个等价的Cu^+2.67结合。在第三个O²⁻位点中，O²⁻与3个Li⁺和2个Cu^+2.67结合，形成兼具顶点共享与边共享的OLi₃Cu₂三角双锥结构。在第四个O²⁻位点中，O²⁻与3个Li⁺和2个等价的Cu^+2.67结合，形成兼具顶点共享与边共享的OLi₃Cu₂三角双锥结构。在第五个O²⁻位点中，O²⁻与3个Li⁺和2个Cu^+2.67结合，形成兼具畸变顶点共享与边共享的OLi₃Cu₂四方锥结构。在第六个O²⁻位点中，O²⁻与3个Li⁺和2个等价的Cu^+2.67结合，形成兼具顶点共享与边共享的OLi₃Cu₂四方锥结构。在第七个O²⁻位点中，O²⁻与3个Li⁺和2个Cu^+2.67结合，形成兼具畸变顶点共享与边共享的OLi₃Cu₂四方锥结构。在第八个O²⁻位点中，O²⁻与3个Li⁺和2个Cu^+2.67结合，形成兼具顶点共享与边共享的OLi₃Cu₂三角双锥结构。