Materials Data on CsGeB3O7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270504· OSTI ID:1270504

CsB3GeO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.66 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.50 Å) B–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one B3+, and one Ge4+ 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: 1270504
• Report Number(s): mp-558804
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cs-Ge-O
CsGeB3O7
crystal structure