Materials Data on BeGaH5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1696660· OSTI ID:1696660

BeGaH5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BeGaH5 ribbons oriented in the (1, 1, 0) direction. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one BeH4 tetrahedra and corners with three GaH4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.45 Å) Be–H bond length. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one BeH4 tetrahedra, a cornercorner with one GaH4 tetrahedra, and an edgeedge with one BeH4 tetrahedra. There are a spread of Be–H bond distances ranging from 1.43–1.47 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with two BeH4 tetrahedra. There are a spread of Ga–H bond distances ranging from 1.54–1.69 Å. In the second Ga3+ site, Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra. There are a spread of Ga–H bond distances ranging from 1.54–1.70 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Ga3+ atom. In the second H1- site, H1- is bonded in an L-shaped geometry to two equivalent Be2+ atoms. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Ga3+ atom. In the fourth H1- site, H1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the fifth H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the seventh H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Ga3+ atom. In the ninth H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the tenth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Ga3+ 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: 1696660
• Report Number(s): mp-1196310
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-Ga-H
BeGaH5
crystal structure