Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Er-La-S”

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.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaErS3 by Materials Project

ErLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with two equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Er–S bond distances ranging from 2.66–2.80 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Er–S bond distances ranging from 2.72–2.85 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.07 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.09 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.10 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one La3+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with three SLaEr3 trigonal pyramids, and edges with two equivalent SLa4Er square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent La3+ atoms. In the third S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with three equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, an edgeedge with one SLa3Er2 trigonal bipyramid, and edges with two equivalent SLaEr3 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and two La3+ atoms to form distorted SLa2Er2 trigonal pyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, a cornercorner with one SLa3Er2 trigonal bipyramid, corners with three SLaEr3 trigonal pyramids, and edges with three equivalent SLa2Er3 square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four La3+ atoms. In the sixth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with three equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with four equivalent SLa2Er3 square pyramids, and edges with three equivalent SLa2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with three SLaEr3 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, an edgeedge with one SLa2Er2 tetrahedra, and edges with two equivalent SLa3Er2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to two Er3+ and two equivalent La3+ atoms to form SLa2Er2 tetrahedra that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with four SLaEr3 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, and an edgeedge with one SLa3Er2 trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(ErS2)3 by Materials Project

La(ErS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Er–S bond distances ranging from 2.69–2.91 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Er–S bond distances ranging from 2.67–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one La3+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa3Er2 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with three equivalent SLa2Er3 square pyramids, and edges with two equivalent SLa3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four equivalent SLa2Er3 square pyramids, corners with two equivalent SLa2Er3 trigonal bipyramids, a cornercorner with one SLaEr3 trigonal pyramid, an edgeedge with one SLa2Er3 square pyramid, edges with seven SLa3Er2 trigonal bipyramids, and edges with two equivalent SLaEr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with three equivalent SLaEr3 trigonal pyramids, an edgeedge with one SLa2Er3 square pyramid, and edges with five SLa3Er2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with six SLa2Er3 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with four equivalent SLa2Er3 square pyramids, edges with two SLa2Er3 trigonal bipyramids, and edges with three equivalent SLaEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaErS3 by Materials Project

ErLaS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Er–S bond distances ranging from 2.64–2.81 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–3.00 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.97 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.52 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.35 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.18 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa2Er2 trigonal pyramids, edges with four SLa4Er square pyramids, edges with four equivalent SLa3Er2 trigonal bipyramids, and an edgeedge with one SLa2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two La3+ atoms to form distorted SLa2Er2 trigonal pyramids that share corners with two equivalent SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with six SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and three La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one La3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four equivalent SLa4Er square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with five SLa2Er3 trigonal bipyramids, and a faceface with one SLa4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with two equivalent SLa2Er3 square pyramids, a cornercorner with one SLa2Er2 tetrahedra, corners with six SLa3Er2 trigonal bipyramids, edges with three SLa4Er square pyramids, edges with five SLa3Er2 trigonal bipyramids, and edges with two equivalent SLa2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent La3+ atoms to form distorted SLa2Er2 tetrahedra that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with four SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, and an edgeedge with one SLa4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one La3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa4Er trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, edges with two equivalent SLa4Er trigonal bipyramids, and a faceface with one SLa4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with four SLa2Er3 trigonal bipyramids, edges with two SLa4Er square pyramids, edges with three SLa2Er3 trigonal bipyramids, edges with two equivalent SLa2Er2 trigonal pyramids, and a faceface with one SLa4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with two equivalent SLa2Er2 tetrahedra, corners with eight SLa2Er3 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, edges with two SLa4Er trigonal bipyramids, and a faceface with one SLa2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa4Er square pyramids, corners with three equivalent SLa2Er2 tetrahedra, corners with four equivalent SLa3Er2 trigonal bipyramids, edges with five SLa4Er square pyramids, and an edgeedge with one SLa3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(ErS2)11 by Materials Project

La4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.73 Å) Er–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four SLa2Er3 trigonal bipyramids, corners with two SLaEr3 trigonal pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with six SLa2Er3 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, edges with four SLa2Er3 trigonal bipyramids, and an edgeedge with one SLaEr3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa3Er2 trigonal bipyramids, edges with three SLa2Er3 square pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SLaEr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with four SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SLa2Er3 square pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with three SLaEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Er3+ and one La+2.75+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the tenth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with five SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, a cornercorner with one SLaEr3 trigonal pyramid, edges with two equivalent SLa2Er3 square pyramids, and edges with six SLa2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗