Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cl-Li-Nb”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiNb3Cl8 by Materials Project

LiNb3Cl8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to five Cl1- atoms to form distorted LiCl5 trigonal bipyramids that share corners with four NbCl5 square pyramids, edges with two NbCl5 square pyramids, and an edgeedge with one LiCl5 trigonal bipyramid. There are a spread of Li–Cl bond distances ranging from 2.35–2.82 Å. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl5 trigonal bipyramid, and an edgeedge with one LiCl5 trigonal bipyramid. There are a spread of Nb–Cl bond distances ranging from 2.46–2.81 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with four NbCl5 square pyramids and corners with two equivalent LiCl5 trigonal bipyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.68 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl5 trigonal bipyramid, and an edgeedge with one LiCl5 trigonal bipyramid. There are a spread of Nb–Cl bond distances ranging from 2.46–2.79 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Li1+ and two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb6Cl19 by Materials Project

LiNb6Cl19 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one LiNb6Cl19 sheet oriented in the (0, 1, 0) direction. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent NbCl6 octahedra. There are four shorter (2.53 Å) and two longer (2.65 Å) Li–Cl bond lengths. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Nb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Nb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb3+ atoms.

36 MATERIALS SCIENCE↗