Materials Data on CaSnO2 by Materials Project

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

DOI:https://doi.org/10.17188/1321111· OSTI ID:1321111

CaSnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent CaO5 trigonal bipyramids, an edgeedge with one CaO5 trigonal bipyramid, and faces with two equivalent CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent CaO6 pentagonal pyramids, an edgeedge with one CaO6 pentagonal pyramid, and edges with two equivalent CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.40 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.43 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn2+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Sn2+ atom to form distorted OCa3Sn tetrahedra that share corners with four equivalent OCa4Sn square pyramids, corners with two equivalent OCa3Sn tetrahedra, and an edgeedge with one OCa4Sn square pyramid. In the fourth O2- site, O2- is bonded to four Ca2+ and one Sn2+ atom to form OCa4Sn square pyramids that share corners with four equivalent OCa3Sn tetrahedra, edges with two equivalent OCa4Sn square pyramids, and an edgeedge with one OCa3Sn tetrahedra.

• 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: 1321111
• Report Number(s): mvc-4668
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-Sn
CaSnO2
crystal structure