Materials Data on V2GaO5 by Materials Project
V2GaO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, an edgeedge with one VO5 trigonal bipyramid, an edgeedge with one VO4 trigonal pyramid, and an edgeedge with one GaO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two GaO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, a cornercorner with one VO4 trigonal pyramid, a cornercorner with one GaO4 trigonal pyramid, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.09 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three GaO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one VO5 trigonal bipyramid, and an edgeedge with one GaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 1.95–2.10 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one GaO4 tetrahedra, a cornercorner with one GaO4 trigonal pyramid, and edges with two VO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with five VO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two GaO4 tetrahedra, corners with two VO5 trigonal bipyramids, edges with three VO6 octahedra, and an edgeedge with one VO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.80–2.19 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one GaO4 tetrahedra, corners with two VO5 trigonal bipyramids, a cornercorner with one VO4 trigonal pyramid, and a cornercorner with one GaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two GaO4 tetrahedra, a cornercorner with one VO4 trigonal pyramid, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one GaO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, a cornercorner with one GaO4 trigonal pyramid, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one V+3.50+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two V+3.50+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.50+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two V+3.50+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two V+3.50+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two V+3.50+ and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+3.50+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three V+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one V+3.50+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1683081
- Report Number(s):
- mp-1100938
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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