Materials Data on Ba2V3O7 by Materials Project

Ba2V3O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba2V3O7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There are a spread of V–O bond distances ranging from 1.94–2.05 Å. In the second V+3.33+ site, V+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.95–1.97 Å. In the third V+3.33+ site, V+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.80–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent V+3.33+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one V+3.33+ atom.