Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 2.08–2.29 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 1.97 Å. There are a spread of Mg–O bond distances ranging from 1.93–2.28 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. H is bonded in a distorted single-bond geometry to one Mg and one O atom. The H–O bond length is 1.04 Å. There are thirty-one inequivalent O sites. In the first O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the third O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fourth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a 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 distorted 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 rectangular see-saw-like geometry to three Mg and one Si atom. 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. The O–Mg bond length is 2.14 Å. 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. The O–Mg bond length is 2.20 Å. In the sixteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Mg, one Si, and one H atom. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the nineteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. 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 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. The O–Mg bond length is 2.15 Å. In the thirty-first O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids.

Mg₁₆Si₈HO₃₂为尖晶石衍生结构，结晶于三斜晶系（triclinic）P1空间群。该结构为三维骨架结构。体系中存在14种不等价Mg原子位点。
在第1类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与3个MgO₆八面体、2个SiO₄四面体共享顶点，与4个MgO₆八面体、2个SiO₄四面体共享棱边。顶点共享八面体的倾斜角范围为57°~64°，Mg–O键长分布区间为2.06~2.18 Å。
在第2类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与4个MgO₆八面体、2个SiO₄四面体共享顶点，与4个MgO₆八面体、2个SiO₄四面体共享棱边。顶点共享八面体的倾斜角范围为54°~63°，Mg–O键长分布区间为2.07~2.20 Å。
在第3类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与3个MgO₆八面体、2个SiO₄四面体共享顶点，与4个MgO₆八面体、2个SiO₄四面体共享棱边。顶点共享八面体的倾斜角范围为57°~64°，Mg–O键长分布区间为2.06~2.18 Å。
在第4类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与6个MgO₆八面体共享顶点，与4个SiO₄四面体共享顶点，与2个等价MgO₆八面体共享棱边，并与1个SiO₄四面体共享1条棱边。顶点共享八面体的倾斜角范围为54°~60°，Mg–O键长分布区间为2.09~2.30 Å。
在第5类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与8个MgO₆八面体共享顶点，与4个SiO₄四面体共享顶点，与2个等价MgO₆八面体共享棱边，并与1个SiO₄四面体共享1条棱边。顶点共享八面体的倾斜角范围为52°~63°，Mg–O键长分布区间为2.08~2.29 Å。
在第6类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与8个MgO₆八面体共享顶点，与4个SiO₄四面体共享顶点，与2个MgO₆八面体共享棱边，并与1个SiO₄四面体共享1条棱边。顶点共享八面体的倾斜角范围为48°~63°，Mg–O键长分布区间为2.09~2.26 Å。
在第7类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与8个MgO₆八面体共享顶点，与4个SiO₄四面体共享顶点，与2个等价MgO₆八面体共享棱边，并与1个SiO₄四面体共享1条棱边。顶点共享八面体的倾斜角范围为51°~63°，Mg–O键长分布区间为2.09~2.26 Å。
在第8类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与3个MgO₆八面体、2个SiO₄四面体共享顶点，与4个MgO₆八面体、2个SiO₄四面体共享棱边。顶点共享八面体的倾斜角范围为55°~63°，Mg–O键长分布区间为2.10~2.16 Å。
在第9类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与4个MgO₆八面体、2个SiO₄四面体共享顶点，与3个MgO₆八面体、2个SiO₄四面体共享棱边。顶点共享八面体的倾斜角范围为55°~64°，Mg–O键长分布区间为2.04~2.24 Å。
在第10类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与4个MgO₆八面体、2个SiO₄四面体共享顶点，与3个MgO₆八面体、2个SiO₄四面体共享棱边。顶点共享八面体的倾斜角范围为54°~63°，Mg–O键长分布区间为2.04~2.25 Å。
在第11类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与6个MgO₆八面体共享顶点，与4个SiO₄四面体共享顶点，与2个MgO₆八面体共享棱边，并与1个SiO₄四面体共享1条棱边。顶点共享八面体的倾斜角范围为52°~64°，Mg–O键长分布区间为2.10~2.28 Å。
在第12类Mg位点中，Mg原子以6配位几何与1个H原子和5个O原子结合，Mg–H键长为1.97 Å，Mg–O键长分布区间为1.93~2.28 Å。
在第13类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与8个MgO₆八面体共享顶点，与4个SiO₄四面体共享顶点，与2个等价MgO₆八面体共享棱边，并与1个SiO₄四面体共享1条棱边。顶点共享八面体的倾斜角范围为52°~61°，Mg–O键长分布区间为2.11~2.24 Å。
在第14类Mg位点中，Mg原子与6个O原子配位形成MgO₆八面体，该八面体与8个MgO₆八面体共享顶点，与4个SiO₄四面体共享顶点，与2个MgO₆八面体共享棱边，并与1个SiO₄四面体共享1条棱边。顶点共享八面体的倾斜角范围为48°~64°，Mg–O键长分布区间为2.06~2.25 Å。
体系中存在8种不等价Si原子位点。
在第1类Si位点中，Si原子与4个O原子配位形成SiO₄四面体，该四面体与6个MgO₆八面体共享顶点，与3个MgO₆八面体共享棱边。顶点共享八面体的倾斜角范围为56°~61°，Si–O键长分布区间为1.64~1.68 Å。
在第2类Si位点中，Si原子与4个O原子配位形成SiO₄四面体，该四面体与5个MgO₆八面体共享顶点，与3个MgO₆八面体共享棱边。顶点共享八面体的倾斜角范围为49°~60°，Si–O键长分布区间为1.64~1.70 Å。
在第3类Si位点中，Si原子与4个O原子配位形成SiO₄四面体，该四面体与6个MgO₆八面体共享顶点，与3个MgO₆八面体共享棱边。顶点共享八面体的倾斜角范围为56°~61°，Si–O键长分布区间为1.63~1.68 Å。
在第4类Si位点中，Si原子与4个O原子配位形成SiO₄四面体，该四面体与6个MgO₆八面体共享顶点，与3个MgO₆八面体共享棱边。顶点共享八面体的倾斜角范围为54°~59°，Si–O键长分布区间为1.63~1.68 Å。
在第5类Si位点中，Si原子与4个O原子配位形成SiO₄四面体，该四面体与4个MgO₆八面体共享顶点，与3个MgO₆八面体共享棱边。顶点共享八面体的倾斜角范围为56°~64°，Si–O键长分布区间为1.64~1.68 Å。
在第6类Si位点中，Si原子与4个O原子配位形成SiO₄四面体，该四面体与6个MgO₆八面体共享顶点，与2个MgO₆八面体共享棱边。顶点共享八面体的倾斜角范围为56°~61°，Si–O键长分布区间为1.64~1.68 Å。
在第7类Si位点中，Si原子与4个O原子配位形成SiO₄四面体，该四面体与5个MgO₆八面体共享顶点，与3个MgO₆八面体共享棱边。顶点共享八面体的倾斜角范围为55°~63°，Si–O键长分布区间为1.64~1.68 Å。
在第8类Si位点中，Si原子与4个O原子配位形成SiO₄四面体，该四面体与6个MgO₆八面体共享顶点，与3个MgO₆八面体共享棱边。顶点共享八面体的倾斜角范围为56°~62°，Si–O键长分布区间为1.64~1.69 Å。
H原子以畸变单键配位几何与1个Mg原子和1个O原子结合，H–O键长为1.04 Å。
体系中存在31种不等价O原子位点。
在第1类O位点中，O原子与3个Mg原子和1个Si原子结合，形成畸变顶点共享OMg₃Si三角锥结构。
在第2类O位点中，O原子以4配位几何与3个Mg原子和1个Si原子结合。
在第3类O位点中，O原子与3个Mg原子和1个Si原子结合，形成畸变顶点共享OMg₃Si三角锥结构。
在第4类O位点中，O原子以畸变三角锥几何与3个Mg原子和1个Si原子结合。
在第5类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第6类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第7类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第8类O位点中，O原子以畸变矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第9类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第10类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第11类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第12类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合，O–Mg键长为2.14 Å。
在第13类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第14类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第15类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合，O–Mg键长为2.20 Å。
在第16类O位点中，O原子与3个Mg原子和1个Si原子结合，形成畸变顶点共享OMg₃Si四面体结构。
在第17类O位点中，O原子以1配位几何与2个Mg原子、1个Si原子和1个H原子结合。
在第18类O位点中，O原子与3个Mg原子和1个Si原子结合，形成畸变顶点共享OMg₃Si三角锥结构。
在第19类O位点中，O原子与3个Mg原子和1个Si原子结合，形成畸变顶点共享OMg₃Si三角锥结构。
在第20类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第21类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第22类O位点中，O原子与3个Mg原子和1个Si原子结合，形成畸变棱共享与顶点共享混合型OMg₃Si三角锥结构。
在第23类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第24类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第25类O位点中，O原子与3个Mg原子和1个Si原子结合，形成畸变棱共享与顶点共享混合型OMg₃Si三角锥结构。
在第26类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第27类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第28类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第29类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合。
在第30类O位点中，O原子以矩形跷跷板状几何与3个Mg原子和1个Si原子结合，O–Mg键长为2.15 Å。
在第31类O位点中，O原子与3个Mg原子和1个Si原子结合，形成畸变棱共享与顶点共享混合型OMg₃Si三角锥结构。