Materials Data on CaSi(HO2)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1655756· OSTI ID:1655756

CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.62 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- 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: 1655756
• Report Number(s): mp-1182800
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-H-O-Si
CaSi(HO2)2
crystal structure