Materials Data on KGe2BO6 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269362· OSTI ID:1269362

KBGe2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.31 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four GeO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ 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: 1269362
• Report Number(s): mp-556463
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ge-K-O
KGe2BO6
crystal structure