Materials Data on La5V3S6O7 by Materials Project

Abstract

La5V3S6O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.13–3.19 Å. There are a spread of La–O bond distances ranging from 2.36–2.58 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.67 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 3.00–3.15 Å. There are a spread of La–O bond distances ranging from 2.48–2.56 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 3.01–3.22 Å. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.77 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.75 Å. In the seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 3.00–3.15 Å. There are a spread of La–O bond distances ranging from 2.48–2.56 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.66 Å. In the ninth La3+ site, La3+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are a spread of La–S bond distances ranging from 3.01–3.23 Å. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.12–3.20 Å. There are a spread of La–O bond distances ranging from 2.35–2.58 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded in a distorted linear geometry to four S2- and two O2- atoms. There are a spread of V–S bond distances ranging from 2.50–2.58 Å. There is one shorter (1.82 Å) and one longer (1.87 Å) V–O bond length. In the second V+3.67+ site, V+3.67+ is bonded to four S2- and two O2- atoms to form distorted edge-sharing VS4O2 octahedra. There are a spread of V–S bond distances ranging from 2.54–2.59 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded in a distorted linear geometry to four S2- and two O2- atoms. There are two shorter (2.50 Å) and two longer (2.57 Å) V–S bond lengths. There is one shorter (1.82 Å) and one longer (1.87 Å) V–O bond length. In the fourth V+3.67+ site, V+3.67+ is bonded in a 6-coordinate geometry to four S2- and two O2- atoms. There are a spread of V–S bond distances ranging from 2.46–2.60 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) V–O bond length. In the fifth V+3.67+ site, V+3.67+ is bonded in a 6-coordinate geometry to four S2- and two O2- atoms. There are a spread of V–S bond distances ranging from 2.46–2.60 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) V–O bond length. In the sixth V+3.67+ site, V+3.67+ is bonded to four S2- and two O2- atoms to form distorted edge-sharing VS4O2 octahedra. There are a spread of V–S bond distances ranging from 2.51–2.60 Å. There is one shorter (1.95 Å) and one longer (1.99 Å) V–O bond length. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent V+3.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent V+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent V+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent V+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent V+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent V+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent V+3.67+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent V+3.67+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent V+3.67+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent V+3.67+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent V+3.67+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent V+3.67+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra and edges with two equivalent OLa3V tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V+3.67+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form distorted OLa3V tetrahedra that share corners with three OLa3V tetrahedra and edges with two equivalent OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLa3V tetrahedra. In the seventh O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra and edges with two equivalent OLa3V tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the tenth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLa3V tetrahedra. In the eleventh O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLa3V tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one V+3.67+ atom. In the thirteenth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form distorted OLa3V tetrahedra that share corners with three OLa3V tetrahedra and edges with two equivalent OLa4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three La3+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLa3V tetrahedra.