Materials Data on LaEr4Se7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1730726· OSTI ID:1730726

Er4LaSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent LaSe6 octahedra, corners with six ErSe7 pentagonal bipyramids, edges with two equivalent ErSe6 octahedra, edges with three equivalent LaSe6 octahedra, and an edgeedge with one ErSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Er–Se bond distances ranging from 2.75–3.00 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, a cornercorner with one LaSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with six ErSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Er–Se bond distances ranging from 2.78–2.89 Å. In the third Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with four ErSe6 octahedra, corners with four equivalent LaSe6 octahedra, an edgeedge with one LaSe6 octahedra, edges with three equivalent ErSe6 octahedra, edges with two equivalent ErSe7 pentagonal bipyramids, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Er–Se bond distances ranging from 2.84–3.07 Å. In the fourth Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with two equivalent LaSe6 octahedra, corners with six ErSe6 octahedra, edges with four ErSe6 octahedra, edges with two equivalent ErSe7 pentagonal bipyramids, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Er–Se bond distances ranging from 2.87–3.07 Å. La2+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with three ErSe6 octahedra, corners with six ErSe7 pentagonal bipyramids, edges with two equivalent LaSe6 octahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one ErSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of La–Se bond distances ranging from 2.91–3.08 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Er3+ and one La2+ atom to form distorted SeLaEr3 tetrahedra that share corners with three SeLaEr3 tetrahedra, corners with nine SeEr5 trigonal bipyramids, and edges with four SeEr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to four Er3+ atoms to form distorted SeEr4 tetrahedra that share corners with three SeLaEr3 tetrahedra, corners with nine SeEr5 trigonal bipyramids, and edges with four SeEr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Er3+ atoms to form distorted SeEr5 trigonal bipyramids that share corners with four equivalent SeLaEr3 tetrahedra, corners with six SeEr5 trigonal bipyramids, edges with three SeLaEr3 tetrahedra, and edges with six SeEr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Er3+ atoms to form distorted SeEr5 trigonal bipyramids that share corners with four equivalent SeEr4 tetrahedra, corners with six SeEr5 trigonal bipyramids, edges with three SeLaEr3 tetrahedra, and edges with six SeEr5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Er3+ and one La2+ atom to form distorted SeLaEr4 trigonal bipyramids that share corners with five SeLaEr3 tetrahedra, corners with four SeEr5 trigonal bipyramids, an edgeedge with one SeEr4 tetrahedra, and edges with five SeEr5 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to three Er3+ and two equivalent La2+ atoms to form distorted SeLa2Er3 trigonal bipyramids that share corners with five SeLaEr3 tetrahedra, corners with four SeEr5 trigonal bipyramids, an edgeedge with one SeLaEr3 tetrahedra, and edges with five SeEr5 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent La2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1730726
• Report Number(s): mp-1222948
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-La-Se
LaEr4Se7
crystal structure