Materials Data on KLa5V2O13 by Materials Project
KLa5O5(VO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.93 Å) K–O bond lengths. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with three VO4 tetrahedra, and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.37–2.70 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with three VO4 tetrahedra, and edges with three LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.38–2.76 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.69 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.76 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one La3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one V5+ atom.
- 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:
- 1689024
- Report Number(s):
- mp-1195137
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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