Materials Data on TbCO4 by Materials Project

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

DOI:https://doi.org/10.17188/1685926· OSTI ID:1685926

TbCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.59 Å. In the second Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.57 Å. In the third Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.56 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Tb4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Tb4+ 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: 1685926
• Report Number(s): mp-1199683
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-O-Tb
TbCO4
crystal structure