Materials Data on AlCu6H12SClO19 by Materials Project

Cu6AlH12SO19Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. The Cu–Cl bond length is 2.69 Å. In the fifth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. The Cu–Cl bond length is 2.68 Å. In the sixth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. The Cu–Cl bond length is 2.71 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three CuO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of edge and corner-sharing OCu3H tetrahedra. In the second O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of edge and corner-sharing OCu3H tetrahedra. In the third O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of edge and corner-sharing OCu3H tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the fifteenth O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the sixteenth O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cu3+ atoms.

化合物Cu₆AlH₁₂SO₁₉Cl结晶于单斜晶系Cc空间群，其结构为三维框架结构。晶体存在6个不等价的三价铜离子（Cu³⁺）位点。在第一个Cu³⁺位点中，Cu³⁺与6个二价氧离子（O²⁻）配位，形成变形CuO₆八面体；该八面体与1个硫酸根（SO₄）四面体共享1个顶点，与1个AlO₆八面体共享1条边，同时与2个CuO₆八面体共享边。Cu—O键的键长分布范围为1.94~2.40 Å。在第二个Cu³⁺位点中，Cu³⁺与6个O²⁻配位，形成变形CuO₆八面体；该八面体与1个SO₄四面体共享1个顶点，与1个AlO₆八面体共享1条边，同时与2个CuO₆八面体共享边。Cu—O键的键长分布范围为1.93~2.42 Å。在第三个Cu³⁺位点中，Cu³⁺与6个O²⁻配位，形成变形CuO₆八面体；该八面体与1个SO₄四面体共享1个顶点，与1个AlO₆八面体共享1条边，同时与2个CuO₆八面体共享边。Cu—O键的键长分布范围为1.95~2.42 Å。在第四个Cu³⁺位点中，Cu³⁺以变形矩形跷跷板构型与4个O²⁻和1个一价氯离子（Cl⁻）配位，Cu—O键的键长分布范围为1.88~1.95 Å，Cu—Cl键长为2.69 Å。在第五个Cu³⁺位点中，Cu³⁺以变形矩形跷跷板构型与4个O²⁻和1个Cl⁻配位，Cu—O键的键长分布范围为1.88~1.94 Å，Cu—Cl键长为2.68 Å。在第六个Cu³⁺位点中，Cu³⁺以变形矩形跷跷板构型与4个O²⁻和1个Cl⁻配位，Cu—O键的键长分布范围为1.88~1.95 Å，Cu—Cl键长为2.71 Å。三价铝离子（Al³⁺）与6个O²⁻配位形成AlO₆八面体，该八面体与3个CuO₆八面体共享边，Al—O键的键长分布范围为1.89~1.93 Å。晶体存在12个不等价的一价氢离子（H⁺）位点。在第一个H⁺位点中，H⁺以单键几何构型与1个O²⁻结合，H—O键长为0.98 Å；第二个、第三个H⁺位点与该情况一致。在第四个H⁺位点中，H⁺以直线型几何构型与2个O²⁻结合，存在1条较短（1.05 Å）和1条较长（1.49 Å）的H—O键；第五个H⁺位点的H—O键长分别为1.05 Å和1.48 Å；第六个H⁺位点的H—O键长分别为1.04 Å和1.50 Å。第七、八、九个H⁺位点均以单键几何构型与1个O²⁻结合，H—O键长为0.99 Å。在第十个H⁺位点中，H⁺以变形直线型几何构型与2个O²⁻结合，H—O键长分别为1.01 Å和1.66 Å；第十一个H⁺位点的H—O键长分别为1.02 Å和1.64 Å；第十二个H⁺位点的H—O键长分别为1.01 Å和1.65 Å。六价硫离子（S⁶⁺）与4个O²⁻配位形成SO₄四面体，该四面体与3个CuO₆八面体共享顶点，共顶点八面体的倾斜角范围为51°~53°。S—O键中存在3条较短键长（1.49 Å）和1条较长键长（1.50 Å）。晶体存在19个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与3个Cu³⁺和1个H⁺结合，形成兼具边共享与顶点共享的OCu₃H四面体结构；第二个、第三个O²⁻位点与该情况一致。在第四个O²⁻位点中，O²⁻以三配位几何构型与1个Cu³⁺、1个Al³⁺和1个H⁺结合；第五个O²⁻位点与该情况一致。在第六个O²⁻位点中，O²⁻以单配位几何构型与1个Cu³⁺、1个Al³⁺和1个H⁺结合。第七、八、九个O²⁻位点均以单配位几何构型与2个Cu³⁺、1个Al³⁺和1个H⁺结合。第十、十一、十二个O²⁻位点均以120°弯曲几何构型与1个H⁺和1个S⁶⁺结合。第十三个O²⁻位点以变形矩形跷跷板几何构型与3个Cu³⁺和1个S⁶⁺结合。第十四个、十五个、十六个O²⁻位点均与3个Cu³⁺和1个H⁺结合，形成兼具畸变边共享与顶点共享的OCu₃H四面体结构。第十七个、十八个、十九个O²⁻位点均以单键几何构型与1个H⁺结合。Cl⁻以三配位几何构型与3个Cu³⁺结合。