Materials Data on ZnCd4(GaS2)10 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1662437· OSTI ID:1662437

Cd4Zn(GaS2)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.55 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.55 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.32 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Ga–S bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.30 Å. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Ga–S bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. The S–Ga bond length is 2.30 Å. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. The S–Ga bond length is 2.30 Å. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the seventeenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.

• 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: 1662437
• Report Number(s): mp-1215798
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Ga-S-Zn
ZnCd4(GaS2)10
crystal structure