Materials Data on Be3As2(H2O5)2 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1200148· OSTI ID:1200148

Be3As2(H2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent AsO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.66 Å) Be–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ 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: 1200148
• Report Number(s): mp-24570
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Be-H-O
Be3As2(H2O5)2
crystal structure