Materials Data on Li6Nd6Sb(TeO8)3 by Materials Project

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

DOI:https://doi.org/10.17188/1263474· OSTI ID:1263474

Li6Nd6Sb(TeO8)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is three shorter (1.95 Å) and one longer (1.96 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.95 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.58 Å. In the second Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.60 Å. In the third Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.59 Å. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.59 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six LiO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the seventh O site, O is bonded to one Li, two Nd, and one Sb atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the eighth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the eleventh O site, O is bonded to one Li, two Nd, and one Sb atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Sb atom.

• 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: 1263474
• Report Number(s): mp-532789
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Nd-O-Sb-Te
Li6Nd6Sb(TeO8)3
crystal structure