Materials Data on Na2Cd(GeS3)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1711568· OSTI ID:1711568

Na2CdGe2S6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with three equivalent CdS4 tetrahedra, corners with five GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.85–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.29 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with three equivalent NaS5 trigonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, a cornercorner with one NaS5 trigonal bipyramid, and an edgeedge with one NaS5 trigonal bipyramid. There are a spread of Ge–S bond distances ranging from 2.18–2.31 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with four equivalent NaS5 trigonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cd2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to two Na1+, one Cd2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+ and two Ge4+ atoms. In the fourth S2- site, S2- is bonded to two Na1+, one Cd2+, and one Ge4+ atom to form corner-sharing SNa2CdGe tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded to two Na1+ and two Ge4+ atoms to form distorted corner-sharing SNa2Ge2 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: 1711568
• Report Number(s): mp-1190146
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Ge-Na-S
Na2Cd(GeS3)2
crystal structure