DOI: 10.17188/1283231
title: Materials Data on Ca10Mg7Al6Si17O60 by Materials Project

description: Ca10Mg7Al6Si17O60 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.78 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.64 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.75 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.68 Å. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.64 Å. There are seven 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 two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 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 two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.14 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.10 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. There are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, one Mg, one Al, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the fifteenth O site, O is bonded in a distorted T-shape