Materials Data on Li4Cr(TeO4)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1746478· OSTI ID:1746478

Li4Cr(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are two shorter (2.06 Å) and four longer (2.25 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.55 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.00 Å) and four longer (2.05 Å) Cr–O bond lengths. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. In the second Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+4.67+ atoms. In the third O2- site, O2- is bonded to two Li1+, one Cr6+, and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Cr6+, and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+4.67+ 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: 1746478
• Report Number(s): mp-1177448
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Li-O-Te
Li4Cr(TeO4)3
crystal structure