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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- 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 eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- 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 tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- 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 twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is zero-dimensional and consists of three silanediol molecules. Si4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both Si–O bond lengths are 1.72 Å. O2- is bonded in a distorted single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- 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 fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- 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 third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- 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 sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- 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 fourteenth Si4+ site, Si4+ is bonded to four O2- 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 fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- 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 eighteenth Si4+ site, Si4+ is bonded to four O2- 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 nineteenth Si4+ site, Si4+ is bonded to four O2- 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 twentieth Si4+ site, Si4+ is bonded to four O2- 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 twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- 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 twenty-fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-sixth Si4+ site, Si4+ is bonded to four O2- 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 twenty-seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-eighth Si4+ site, Si4+ is bonded to four O2- 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 fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 second Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- 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 fourth Si4+ site, Si4+ is bonded to four O2- 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 fifth Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- 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 eighth Si4+ site, Si4+ is bonded to four O2- 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 ninth Si4+ site, Si4+ is bonded to four O2- 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 tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- 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 fourteenth Si4+ site, Si4+ is bonded to four O2- 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 fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- 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 eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded to four O2- 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 twentieth Si4+ site, Si4+ is bonded to four O2- 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 twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- 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 twenty-fourth Si4+ site, Si4+ is bonded to four O2- 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 twenty-fifth Si4+ site, Si4+ is bonded to four O2- 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 twenty-sixth Si4+ site, Si4+ is bonded to four O2- 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 twenty-seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-eighth Si4+ site, Si4+ is bonded to four O2- 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 twenty-ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirtieth Si4+ site, Si4+ is bonded to four O2- 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 thirty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the thirty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is quartz (alpha)-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is beta Tridymite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is quartz (beta) structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is high (beta) Cristobalite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one SiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.53–1.64 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6O13 by Materials Project

(Si4O7)6(O2)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two water molecules, and one Si4O7 framework. In the Si4O7 framework, there are twelve inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. 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 in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth 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 1.60–1.73 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth 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 1.61–1.64 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. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth 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 1.61–1.63 Å. In the tenth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eleventh Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the twelfth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si and one O atom. The O–O bond length is 1.51 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two 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 Si atoms. In the twelfth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SiO2 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Si2O5 ribbons oriented in the (0, 1, 0) direction and one Si13O25 sheet oriented in the (0, 0, 1) direction. In each Si2O5 ribbon, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the Si13O25 sheet, there are twenty-six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the thirteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.62 Å. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.62 Å) Si–O bond length. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.62 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.53–1.63 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the twenty-first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the twenty-third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the twenty-fourth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twenty-fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the twenty-sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.62 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗