Materials Data on Be4Si2H2O9 by Materials Project

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

DOI:https://doi.org/10.17188/1286372· OSTI ID:1286372

Be4Si2H2O9 crystallizes in the orthorhombic Cmc2_1 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 three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Be2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Be2+ and one H1+ 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: 1286372
• Report Number(s): mp-707304
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-H-O-Si
Be4Si2H2O9
crystal structure