Materials Data on Ca5Si2SO12 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281389· OSTI ID:1281389

Ca5(SiO4)2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three equivalent SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two equivalent CaO7 pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ 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: 1281389
• Report Number(s): mp-6607
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-S-Si
Ca5Si2SO12
crystal structure