Materials Data on Li4Nb3Cu3(SnO8)2 by Materials Project

Li4Nb3Cu3(SnO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four 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 SnO6 octahedra, corners with four CuO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent NbO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 1.86–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four NbO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cu–O bond distances ranging from 1.99–2.48 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 2.18–2.29 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Sn–O bond distances ranging from 2.01–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cu+1.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OLiCu2Sn tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form distorted OLiNbCu2 tetrahedra that share corners with five OLiNbCuSn tetrahedra and an edgeedge with one OLiCu2Sn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form corner-sharing OLiNbCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom to form distorted corner-sharing OLiNb2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cu+1.67+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.67+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, one Cu+1.67+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OLiNbCuSn tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cu+1.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Sn4+ atom.

Li₄Nb₃Cu₃(SnO₈)₂ 源自水锰矿（Hausmannite）结构，属单斜晶系Cm空间群，晶体结构为三维框架。该体系存在4个不等价的Li¹⁺配位位点。在第1个Li¹⁺位点中，Li¹⁺与4个O²⁻原子配位，形成LiO₄四面体，该四面体分别与3个等价的SnO₆八面体、4个CuO₆八面体以及5个NbO₆八面体通过顶角相连。共享顶角的八面体倾斜角范围为54°~67°，Li—O键长分布于1.99~2.28 Å之间。在第2个Li¹⁺位点中，Li¹⁺与4个O²⁻原子配位，形成畸变LiO₄四面体，该四面体分别与1个CuO₆八面体共享顶角、与2个等价的NbO₆八面体共享顶角、与3个等价的SnO₆八面体共享顶角，同时与1个NbO₆八面体通过棱边相连，还与2个等价的CuO₆八面体通过棱边相连。共享顶角的八面体倾斜角范围为56°~72°，Li—O键长分布于1.90~2.07 Å之间。在第3个Li¹⁺位点中，Li¹⁺与4个O²⁻原子配位，形成畸变LiO₄三角锥，该三角锥分别与1个NbO₆八面体共享顶角、与2个等价的CuO₆八面体共享顶角、与3个等价的SnO₆八面体共享顶角，同时与1个CuO₆八面体通过棱边相连，还与2个等价的NbO₆八面体通过棱边相连。共享顶角的八面体倾斜角范围为57°~71°，Li—O键长分布于1.86~2.39 Å之间。在第4个Li¹⁺位点中，Li¹⁺与4个O²⁻原子配位，形成LiO₄四面体，该四面体分别与3个等价的SnO₆八面体、4个NbO₆八面体以及5个CuO₆八面体通过顶角相连。共享顶角的八面体倾斜角范围为45°~67°，Li—O键长分布于1.98~2.11 Å之间。该体系存在2个不等价的Nb⁵⁺配位位点。在第1个Nb⁵⁺位点中，Nb⁵⁺与6个O²⁻原子配位，形成NbO₆八面体，该八面体分别与2个等价的SnO₆八面体共享顶角、与3个LiO₄四面体共享顶角、与1个LiO₄三角锥共享顶角，同时与1个SnO₆八面体通过棱边相连，与4个等价的CuO₆八面体通过棱边相连，还与1个LiO₄四面体通过棱边相连。共享顶角的八面体倾斜角为46°，Nb—O键长分布于2.02~2.06 Å之间。在第2个Nb⁵⁺位点中，Nb⁵⁺与6个O²⁻原子配位，形成NbO₆八面体，该八面体分别与2个等价的SnO₆八面体共享顶角、与4个LiO₄四面体共享顶角，同时与1个SnO₆八面体通过棱边相连，与2个等价的NbO₆八面体、2个等价的CuO₆八面体通过棱边相连，还与1个LiO₄三角锥通过棱边相连。共享顶角的八面体倾斜角范围为50°~51°，Nb—O键长分布于1.99~2.08 Å之间。该体系存在2个不等价的Cu⁺₁.₆₇配位位点。在第1个Cu⁺₁.₆₇位点中，Cu⁺₁.₆₇与6个O²⁻原子配位，形成畸变CuO₆八面体，该八面体分别与2个等价的SnO₆八面体共享顶角、与3个LiO₄四面体共享顶角、与1个LiO₄三角锥共享顶角，同时与1个SnO₆八面体通过棱边相连，与2个等价的NbO₆八面体、2个等价的CuO₆八面体通过棱边相连，还与1个LiO₄四面体通过棱边相连。共享顶角的八面体倾斜角范围为55°~58°，Cu—O键长分布于1.99~2.48 Å之间。在第2个Cu⁺₁.₆₇位点中，Cu⁺₁.₆₇与6个O²⁻原子配位，形成CuO₆八面体，该八面体分别与2个等价的SnO₆八面体共享顶角、与4个LiO₄四面体共享顶角，同时与1个SnO₆八面体通过棱边相连，与4个等价的NbO₆八面体通过棱边相连，还与1个LiO₄三角锥通过棱边相连。共享顶角的八面体倾斜角为55°，Cu—O键长分布于2.18~2.29 Å之间。该体系存在2个不等价的Sn⁴⁺配位位点。在第1个Sn⁴⁺位点中，Sn⁴⁺与6个O²⁻原子配位，形成SnO₆八面体，该八面体分别与2个等价的CuO₆八面体共享顶角、与4个等价的NbO₆八面体共享顶角、与3个等价的LiO₄四面体共享顶角、与3个等价的LiO₄三角锥共享顶角，同时与1个NbO₆八面体通过棱边相连，还与2个等价的CuO₆八面体通过棱边相连。共享顶角的八面体倾斜角范围为50°~55°，Sn—O键长分布于2.07~2.43 Å之间。在第2个Sn⁴⁺位点中，Sn⁴⁺与6个O²⁻原子配位，形成畸变SnO₆八面体，该八面体分别与2个等价的NbO₆八面体共享顶角、与4个等价的CuO₆八面体共享顶角、与6个LiO₄四面体共享顶角，同时与1个CuO₆八面体通过棱边相连，还与2个等价的NbO₆八面体通过棱边相连。共享顶角的八面体倾斜角范围为46°~58°，Sn—O键长分布于2.01~2.36 Å之间。该体系存在12个不等价的O²⁻配位位点。在第1个O²⁻位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li¹⁺、1个Nb⁵⁺、1个Cu⁺₁.₆₇以及1个Sn⁴⁺原子相连。在第2个O²⁻位点中，O²⁻与1个Li¹⁺、2个等价的Cu⁺₁.₆₇以及1个Sn⁴⁺原子相连，形成兼具畸变顶角共享与棱边共享特征的OLiCu₂Sn四面体。在第3个O²⁻位点中，O²⁻与1个Li¹⁺、1个Nb⁵⁺以及2个等价的Cu⁺₁.₆₇原子相连，形成畸变OLiNbCu₂四面体，该四面体分别与5个OLiNbCuSn四面体共享顶角，还与1个OLiCu₂Sn四面体通过棱边相连。在第4个O²⁻位点中，O²⁻与1个Li¹⁺、1个Nb⁵⁺以及2个等价的Cu⁺₁.₆₇原子相连，形成仅通过顶角共享的OLiNbCu₂四面体。在第5个O²⁻位点中，O²⁻与1个Li¹⁺、2个等价的Nb⁵⁺以及1个Cu⁺₁.₆₇原子相连，形成畸变且仅通过顶角共享的OLiNb₂Cu四面体。在第6个O²⁻位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li¹⁺、1个Nb⁵⁺、1个Cu⁺₁.₆₇以及1个Sn⁴⁺原子相连。在第7个O²⁻位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li¹⁺、2个等价的Cu⁺₁.₆₇以及1个Sn⁴⁺原子相连。在第8个O²⁻位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li¹⁺、2个等价的Nb⁵⁺以及1个Sn⁴⁺原子相连。在第9个O²⁻位点中，O²⁻与1个Li¹⁺、1个Nb⁵⁺、1个Cu⁺₁.₆₇以及1个Sn⁴⁺原子相连，形成兼具畸变顶角共享与棱边共享特征的OLiNbCuSn四面体。在第10个O²⁻位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li¹⁺、2个等价的Nb⁵⁺以及1个Cu⁺₁.₆₇原子相连。在第11个O²⁻位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li¹⁺、1个Nb⁵⁺、1个Cu⁺₁.₆₇以及1个Sn⁴⁺原子相连。在第12个O²⁻位点中，O²⁻以畸变矩形跷跷板状几何构型与1个Li¹⁺、2个等价的Nb⁵⁺以及1个Sn⁴⁺原子相连。