Materials Data on BaGa2(GeO4)2 by Materials Project

Dataset · Tue May 09 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1264405· OSTI ID:1264405

BaGa2Ge2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share corners with five GaO4 tetrahedra, corners with five GeO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BaO7 hexagonal pyramids and corners with four GeO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent BaO7 hexagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids, corners with four GaO4 tetrahedra, and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ga3+, 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: 1264405
• Report Number(s): mp-540585
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ga-Ge-O
BaGa2(GeO4)2
crystal structure