Materials Data on Ca2GeO4 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1189702· OSTI ID:1189702

Ca2GeO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (1.91 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Ge4+ atom to form distorted OCa5Ge octahedra that share corners with seventeen OCa4Ge2 octahedra, edges with eight equivalent OCa5Ge octahedra, and faces with four equivalent OCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

• 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: 1189702
• Report Number(s): mp-13650
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ge-O
Ca2GeO4
crystal structure