Materials Data on SmNb6Cl13O3 by Materials Project
SmNb6O3Cl13 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Sm3+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted SmCl2O3 trigonal bipyramids that share corners with four equivalent NbCl3O2 square pyramids and edges with two equivalent NbCl4O square pyramids. There are one shorter (2.22 Å) and two longer (2.27 Å) Sm–O bond lengths. Both Sm–Cl bond lengths are 2.70 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share corners with four NbCl3O2 square pyramids and an edgeedge with one SmCl2O3 trigonal bipyramid. The Nb–O bond length is 2.00 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with five NbCl4O square pyramids and corners with two equivalent SmCl2O3 trigonal bipyramids. There are one shorter (1.98 Å) and one longer (2.03 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.49–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Nb+2.67+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Sm3+ and one Nb+2.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ 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:
- 1667007
- Report Number(s):
- mp-1210395
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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