Materials Data on BaSr7V8(Si2O7)8 by Materials Project

Abstract

BaSr7V8(Si2O7)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.04 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the third Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the fourth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the fifth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.04 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. 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 are a spread of Si–O bond distances ranging from 1.61–1.67 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 1.61–1.67 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 1.61–1.67 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 1.61–1.67 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 1.61–1.67 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 1.61–1.67 Å. In the seventh 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 1.61–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one V atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Sr, and two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Sr and two equivalent Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Sr and two Si atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the fifteenth O site, O is bonded in a linear geometry to two Si atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Sr and one V atom. 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 4-coordinate geometry to two Sr, one V, and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Sr and two Si atoms. In the twenty-second O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twenty-fourth O site, O is bonded in a linear geometry to two Si atoms.