Materials Data on Mg16Si7HO32 by Materials Project

Mg16Si7HO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.34 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.44 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.13 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.92–2.19 Å. In the fourteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.11 Å. There are a spread of Mg–O bond distances ranging from 1.98–2.26 Å. In the fifteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.20 Å. There are a spread of Mg–O bond distances ranging from 1.99–2.25 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.92–2.18 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Si–O bond distances ranging from 1.66–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Si–O bond distances ranging from 1.65–1.76 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.64 Å) and one longer (1.74 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is three shorter (1.66 Å) and one longer (1.71 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Si–O bond distances ranging from 1.65–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Si–O bond distances ranging from 1.56–1.85 Å. H is bonded in a single-bond geometry to two Mg and one O atom. The H–O bond length is 1.00 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Si atom. In the nineteenth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twentieth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Mg, one Si, and one H atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

Mg₁₆Si₇HO₃₂结晶于三斜晶系P1空间群，其结构为三维骨架。该体系存在16个不等价镁原子位点。
在第一个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与6个SiO₄四面体共享顶点，同时与4个MgO₆八面体共享棱边。Mg-O键长分布范围为2.08~2.16 Å。
在第二个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与6个SiO₄四面体共享顶点，同时与4个MgO₆八面体共享棱边。Mg-O键长分布范围为2.08~2.20 Å。
在第三个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与4个SiO₄四面体共享顶点，同时与5个MgO₆八面体共享棱边。Mg-O键长分布范围为1.98~2.19 Å。
在第四个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与6个SiO₄四面体共享顶点，同时与3个MgO₆八面体共享棱边。Mg-O键长分布范围为2.08~2.17 Å。
在第五个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与2个等价的MgO₆八面体、4个SiO₄四面体共享顶点，同时与6个MgO₆八面体共享棱边。共顶八面体的倾斜角范围为11~17°，Mg-O键长分布范围为2.04~2.20 Å。
在第六个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与2个等价的MgO₆八面体、3个SiO₄四面体共享顶点，同时与6个MgO₆八面体共享棱边。共顶八面体的倾斜角范围为11~17°，Mg-O键长分布范围为1.99~2.18 Å。
在第七个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与2个等价的MgO₆八面体、3个SiO₄四面体共享顶点，同时与6个MgO₆八面体共享棱边。共顶八面体的倾斜角范围为11~17°，Mg-O键长分布范围为1.99~2.18 Å。
在第八个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与2个等价的MgO₆八面体、4个SiO₄四面体共享顶点，同时与6个MgO₆八面体共享棱边。共顶八面体的倾斜角范围为11~17°，Mg-O键长分布范围为2.04~2.20 Å。
在第九个镁位点中，Mg以六配位几何构型与6个O原子配位，Mg-O键长分布范围为1.98~2.34 Å。
在第十个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与5个SiO₄四面体共享顶点，同时与6个MgO₆八面体共享棱边。Mg-O键长分布范围为1.94~2.21 Å。
在第十一个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与6个SiO₄四面体共享顶点，同时与4个MgO₆八面体共享棱边。Mg-O键长分布范围为2.06~2.44 Å。
在第十二个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与5个SiO₄四面体共享顶点，同时与6个MgO₆八面体共享棱边。Mg-O键长分布范围为1.96~2.13 Å。
在第十三个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与3个SiO₄四面体共享顶点，同时与6个MgO₆八面体共享棱边。Mg-O键长分布范围为1.92~2.19 Å。
在第十四个镁位点中，Mg以七配位几何构型与1个H原子和6个O原子配位，Mg-H键长为2.11 Å，Mg-O键长分布范围为1.98~2.26 Å。
在第十五个镁位点中，Mg以七配位几何构型与1个H原子和6个O原子配位，Mg-H键长为2.20 Å，Mg-O键长分布范围为1.99~2.25 Å。
在第十六个镁位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与3个SiO₄四面体共享顶点，同时与6个MgO₆八面体共享棱边。Mg-O键长分布范围为1.92~2.18 Å。
该体系存在7个不等价硅原子位点。
在第一个硅位点中，Si与4个O原子配位形成SiO₄四面体，该四面体与8个MgO₆八面体共享顶点，同时与1个SiO₄四面体形成顶点间连接。共顶八面体的倾斜角范围为47~62°，Si-O键长分布范围为1.66~1.70 Å。
在第二个硅位点中，Si与4个O原子配位形成SiO₄四面体，该四面体与10个MgO₆八面体共享顶点，同时与1个SiO₄四面体形成顶点间连接。共顶八面体的倾斜角范围为45~61°，Si-O键长分布范围为1.65~1.76 Å。
在第三个硅位点中，Si与4个O原子配位形成SiO₄四面体，该四面体与10个MgO₆八面体共享顶点，同时与1个SiO₄四面体形成顶点间连接。共顶八面体的倾斜角范围为46~62°，该位点存在3条较短的Si-O键（1.64 Å）与1条较长的Si-O键（1.74 Å）。
在第四个硅位点中，Si与4个O原子配位形成SiO₄四面体，该四面体与8个MgO₆八面体共享顶点，同时与1个SiO₄四面体形成顶点间连接。共顶八面体的倾斜角范围为47~59°，该位点存在3条较短的Si-O键（1.66 Å）与1条较长的Si-O键（1.71 Å）。
在第五个硅位点中，Si与4个O原子配位形成SiO₄四面体，该四面体与9个MgO₆八面体共享顶点，同时与1个SiO₄四面体形成顶点间连接。共顶八面体的倾斜角范围为45~58°，Si-O键长分布范围为1.66~1.73 Å。
在第六个硅位点中，Si与4个O原子配位形成SiO₄四面体，该四面体与7个MgO₆八面体共享顶点，同时与1个SiO₄四面体形成顶点间连接。共顶八面体的倾斜角范围为47~60°，Si-O键长分布范围为1.65~1.71 Å。
在第七个硅位点中，Si与4个O原子配位形成畸变SiO₄四面体，该四面体与6个MgO₆八面体共享顶点。共顶八面体的倾斜角范围为42~57°，Si-O键长分布范围为1.56~1.85 Å。
H原子以单键配位构型与2个Mg原子和1个O原子结合，H-O键长为1.00 Å。该体系存在32个不等价氧原子位点。
在第一个氧位点中，O以平面三角形几何构型与1个Mg原子和2个Si原子配位。
在第二个氧位点中，O以平面三角形几何构型与1个Mg原子和2个Si原子配位。
在第三个氧位点中，O与5个Mg原子配位，形成共享棱边的OMg₅四方锥结构。
在第四个氧位点中，O与5个Mg原子配位，形成共享棱边的OMg₅四方锥结构。
在第五个氧位点中，O以畸变矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第六个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第七个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第八个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第九个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第十个氧位点中，O以三角非共面几何构型与3个Mg原子配位。
在第十一个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第十二个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第十三个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第十四个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第十五个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第十六个氧位点中，O以三角非共面几何构型与3个Mg原子配位。
在第十七个氧位点中，O以平面三角形几何构型与1个Mg原子和2个Si原子配位。
在第十八个氧位点中，O以150°弯曲构型与1个Mg原子和1个Si原子配位。
在第十九个氧位点中，O与5个Mg原子配位，形成共享棱边的OMg₅四方锥结构。
在第二十个氧位点中，O与5个Mg原子配位，形成共享棱边的OMg₅四方锥结构。
在第二十一个氧位点中，O以畸变矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第二十二个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第二十三个氧位点中，O以畸变单键几何构型与3个Mg原子、1个Si原子和1个H原子配位。
在第二十四个氧位点中，O以三角非共面几何构型与3个Mg原子配位。
在第二十五个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第二十六个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第二十七个氧位点中，O以畸变矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第二十八个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第二十九个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第三十个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第三十一个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。
在第三十二个氧位点中，O以矩形跷跷板型几何构型与3个Mg原子和1个Si原子配位。