Materials Data on LiCd4(GeO3)5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1688133· OSTI ID:1688133

LiCd4(GeO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.46 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. In the fourth Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.59 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ge atoms. In the second O site, O is bonded to three Cd and one Ge atom to form a mixture of distorted corner and edge-sharing OCd3Ge tetrahedra. In the third O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with three OCd3Ge tetrahedra, corners with two equivalent OLiCd2Ge trigonal pyramids, and edges with two OCd3Ge tetrahedra. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ge atoms. In the fifth O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two OCd3Ge tetrahedra, a cornercorner with one OLiCd2Ge trigonal pyramid, edges with two OCd3Ge tetrahedra, and an edgeedge with one OLiCd2Ge trigonal pyramid. In the sixth O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two OCd3Ge tetrahedra, a cornercorner with one OLiCd2Ge trigonal pyramid, and edges with two OCd3Ge tetrahedra. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ge atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Ge atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Cd, and one Ge atom. In the twelfth O site, O is bonded to one Li, two Cd, and one Ge atom to form a mixture of distorted corner and edge-sharing OLiCd2Ge trigonal pyramids. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Cd and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one Ge atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Cd, and one Ge 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: 1688133
• Report Number(s): mp-1202839
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Ge-Li-O
LiCd4(GeO3)5
crystal structure