Materials Data on K2BeH4(SO5)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1262992· OSTI ID:1262992

K2BeH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two SO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. There are four 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ 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: 1262992
• Report Number(s): mp-510545
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-H-K-O-S
K2BeH4(SO5)2
crystal structure