Materials Data on CaSO4 by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1272328· OSTI ID:1272328

The Materials Project

CaSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.58 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one S6+ atom.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1272328
• Report Number(s): mp-562260
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CaSO4
Ca-O-S