DOI: 10.17188/1707699
title: Materials Data on Si48O107 by Materials Project

description: (SiO2)96(O2)11 is quartz (alpha)-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of twenty-two water molecules and one SiO2 framework. In the SiO2 framework, there are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. Both O–Si bond lengths are 1.63 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. Both O–Si bond lengths are 1.63 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. Both O–Si bond lengths are 1.63 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.62 Å. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) O–Si bond length. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.