Materials Data on LiAg2F6 by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1296136· OSTI ID:1296136

LiAg2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Li–F bond lengths are 2.08 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.04–2.15 Å. There are six inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.06–2.38 Å. In the second Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the third Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the fourth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.05–2.38 Å. In the fifth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the sixth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.05–2.39 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ 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: 1296136
• Report Number(s): mp-765566
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-F-Li
LiAg2F6
crystal structure