Materials Data on LiCu5(PO4)2 by Materials Project

LiCu5(PO4)2 crystallizes in the triclinic P1 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 four PO4 tetrahedra, corners with five CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with seven CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.36 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.31 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra, corners with seven CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.06–2.17 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.11–2.14 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.06–2.17 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.33 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.33 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra, corners with five CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.05–2.16 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.09–2.19 Å. In the tenth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, corners with six CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.07–2.19 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with ten CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with six CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with eight CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with eight CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with two OLiCu2P tetrahedra and corners with two equivalent OCu3P trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with six OLiCu2P tetrahedra and a cornercorner with one OCu3P trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with six OLiCu2P tetrahedra and a cornercorner with one OCu3P trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted OCu3P tetrahedra that share corners with two OLiCu2P tetrahedra and a cornercorner with one OCu3P trigonal pyramid.

LiCu₅(PO₄)₂ 结晶于三斜晶系P1空间群（triclinic P1 space group），其晶体结构为三维骨架结构。体系中存在两个不等价的Li¹⁺配位位点：在第一个Li¹⁺位点中，Li¹⁺与四个O²⁻原子配位，形成LiO₄四面体（tetrahedra），该四面体分别与四个PO₄四面体、五个CuO₄四面体以共顶角方式相连，同时与三个CuO₄三角锥（trigonal pyramid）以共顶角方式相连。Li–O键的键长分布范围为1.99~2.03 Å。在第二个Li¹⁺位点中，Li¹⁺同样与四个O²⁻原子配位形成LiO₄四面体，该四面体与四个PO₄四面体、七个CuO₄四面体以共顶角方式相连，此外还与一个CuO₄三角锥以共顶角方式相连。其Li–O键长分布范围为2.00~2.03 Å。
体系中存在十个不等价的Cu¹⁺配位位点：在第一个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位，形成CuO₄三角锥，该三角锥与一个LiO₄四面体、四个PO₄四面体以及七个CuO₄四面体以共顶角方式相连。Cu–O键长分布范围为2.03~2.36 Å。在第二个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄四面体，该四面体与三个LiO₄四面体、四个PO₄四面体以及五个CuO₄四面体以共顶角方式相连，Cu–O键长分布范围为2.01~2.31 Å。在第三个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄四面体，该四面体与四个PO₄四面体、七个CuO₄四面体以共顶角方式相连，同时与一个CuO₄三角锥以共顶角方式相连，Cu–O键长分布范围为2.06~2.17 Å。在第四个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄四面体，该四面体与三个LiO₄四面体、四个CuO₄四面体、四个PO₄四面体以共顶角方式相连，同时与一个CuO₄三角锥以共顶角方式相连，Cu–O键长分布范围为2.11~2.14 Å。在第五个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄四面体，该四面体与一个LiO₄四面体、四个CuO₄四面体、四个PO₄四面体以共顶角方式相连，同时与三个CuO₄三角锥以共顶角方式相连，Cu–O键长分布范围为2.06~2.17 Å。在第六个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄四面体，该四面体与一个LiO₄四面体、四个PO₄四面体以及七个CuO₄四面体以共顶角方式相连，Cu–O键长分布范围为2.01~2.33 Å。在第七个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄三角锥，该三角锥与三个LiO₄四面体、四个PO₄四面体以及五个CuO₄四面体以共顶角方式相连，Cu–O键长分布范围为2.03~2.33 Å。在第八个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄四面体，该四面体与四个PO₄四面体、五个CuO₄四面体以及三个CuO₄三角锥以共顶角方式相连，Cu–O键长分布范围为2.05~2.16 Å。在第九个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄四面体，该四面体与两个CuO₄四面体、三个LiO₄四面体、四个PO₄四面体以及三个CuO₄三角锥以共顶角方式相连，Cu–O键长分布范围为2.09~2.19 Å。在第十个Cu¹⁺位点中，Cu¹⁺与四个O²⁻原子配位形成CuO₄四面体，该四面体与一个LiO₄四面体、四个PO₄四面体、六个CuO₄四面体以共顶角方式相连，同时与一个CuO₄三角锥以共顶角方式相连，Cu–O键长分布范围为2.07~2.19 Å。
体系中存在四个不等价的P⁵⁺配位位点：在第一个P⁵⁺位点中，P⁵⁺与四个O²⁻原子配位，形成PO₄四面体，该四面体与一个LiO₄四面体、十个CuO₄四面体以共顶角方式相连，同时与一个CuO₄三角锥以共顶角方式相连。P–O键存在两个较短的键长（1.55 Å）与两个较长的键长（1.58 Å）。在第二个P⁵⁺位点中，P⁵⁺与四个O²⁻原子配位形成PO₄四面体，该四面体与三个LiO₄四面体、六个CuO₄四面体以及三个CuO₄三角锥以共顶角方式相连，P–O键长分布范围为1.55~1.59 Å。在第三个P⁵⁺位点中，P⁵⁺与四个O²⁻原子配位形成PO₄四面体，该四面体与三个LiO₄四面体、八个CuO₄四面体以共顶角方式相连，同时与一个CuO₄三角锥以共顶角方式相连，P–O键长分布范围为1.55~1.58 Å。在第四个P⁵⁺位点中，P⁵⁺与四个O²⁻原子配位形成PO₄四面体，该四面体与一个LiO₄四面体、八个CuO₄四面体以及三个CuO₄三角锥以共顶角方式相连，P–O键存在两个较短的键长（1.55 Å）与两个较长的键长（1.58 Å）。
体系中存在十六个不等价的O²⁻配位位点：在第一个O²⁻位点中，O²⁻为四配位几何构型，与三个Cu¹⁺原子和一个P⁵⁺原子结合。在第二个O²⁻位点中，O²⁻为畸变矩形跷跷板型配位几何，与一个Li¹⁺原子、两个Cu¹⁺原子以及一个P⁵⁺原子结合。在第三个O²⁻位点中，O²⁻与一个Li¹⁺原子、两个Cu¹⁺原子以及一个P⁵⁺原子结合，形成畸变共顶角OLiCu₂P四面体。在第四个O²⁻位点中，O²⁻为矩形跷跷板型配位几何，与三个Cu¹⁺原子和一个P⁵⁺原子结合。在第五个O²⁻位点中，O²⁻与一个Li¹⁺原子、两个Cu¹⁺原子以及一个P⁵⁺原子结合，形成畸变共顶角OLiCu₂P四面体。在第六个O²⁻位点中，O²⁻为畸变矩形跷跷板型配位几何，与三个Cu¹⁺原子和一个P⁵⁺原子结合。在第七个O²⁻位点中，O²⁻为畸变矩形跷跷板型配位几何，与三个Cu¹⁺原子和一个P⁵⁺原子结合。在第八个O²⁻位点中，O²⁻与一个Li¹⁺原子、两个Cu¹⁺原子以及一个P⁵⁺原子结合，形成畸变OLiCu₂P四面体，该四面体与两个OLiCu₂P四面体、两个等价OCu₃P三角锥以共顶角方式相连。在第九个O²⁻位点中，O²⁻为四配位几何构型，与三个Cu¹⁺原子和一个P⁵⁺原子结合。在第十个O²⁻位点中，O²⁻为矩形跷跷板型配位几何，与三个Cu¹⁺原子和一个P⁵⁺原子结合。在第十一个O²⁻位点中，O²⁻与一个Li¹⁺原子、两个Cu¹⁺原子以及一个P⁵⁺原子结合，形成畸变OLiCu₂P四面体，该四面体与六个OLiCu₂P四面体以共顶角方式相连，同时与一个OCu₃P三角锥以共顶角方式相连。在第十二个O²⁻位点中，O²⁻为畸变矩形跷跷板型配位几何，与一个Li¹⁺原子、两个Cu¹⁺原子以及一个P⁵⁺原子结合。在第十三个O²⁻位点中，O²⁻与三个Cu¹⁺原子和一个P⁵⁺原子结合，形成畸变共顶角OCu₃P三角锥。在第十四个O²⁻位点中，O²⁻与一个Li¹⁺原子、两个Cu¹⁺原子以及一个P⁵⁺原子结合，形成畸变共顶角OLiCu₂P四面体。在第十五个O²⁻位点中，O²⁻与一个Li¹⁺原子、两个Cu¹⁺原子以及一个P⁵⁺原子结合，形成畸变OLiCu₂P四面体，该四面体与六个OLiCu₂P四面体以共顶角方式相连，同时与一个OCu₃P三角锥以共顶角方式相连。在第十六个O²⁻位点中，O²⁻与三个Cu¹⁺原子和一个P⁵⁺原子结合，形成畸变OCu₃P四面体，该四面体与两个OLiCu₂P四面体以共顶角方式相连，同时与一个OCu₃P三角锥以共顶角方式相连。