Materials Data on BaSi2O9 by Materials Project

Abstract

BaSi2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.84 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.84 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.84 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.84 Å. There are five inequivalent Si sites. In the first 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 1.62–1.67 Å. In the second 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 1.62–1.67 Å. In the third 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 1.62–1.67 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 1.62–1.67 Å. 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 1.62–1.67 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.64 Å. 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. The O–Si bond length is 1.64 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.64 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.64 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 1.64 Å. 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 bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.64 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–O bond length is 1.48 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–O bond length is 1.48 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–O bond length is 1.48 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–O bond length is 1.48 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–Si bond length is 1.67 Å. The O–O bond length is 1.48 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–Si bond length is 1.67 Å. The O–O bond length is 1.48 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–O bond length is 1.48 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–Si bond length is 1.67 Å. The O–O bond length is 1.48 Å. In the seventeenth O site, O is bonded in a linear geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to two Si atoms. The O–Si bond length is 1.62 Å. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. The O–Si bond length is 1.62 Å. In the twentieth O site, O is bonded in a linear geometry to two Si atoms. The O–Si bond length is 1.62 Å. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom. The O–O bond length is 1.28 Å. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom. The O–O bond length is 1.28 Å. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom. The O–O bond length is 1.28 Å. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom. The O–O bond length is 1.28 Å. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom.