Materials Data on Zn3InAgS5 by Materials Project

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

DOI:https://doi.org/10.17188/1729103· OSTI ID:1729103

AgZn3InS5 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four InS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.58 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three InS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.58 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with three AgS4 tetrahedra, and corners with seven ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three AgS4 tetrahedra, corners with three InS4 tetrahedra, and corners with six ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with three InS4 tetrahedra, and corners with seven ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.42 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three AgS4 tetrahedra, corners with four InS4 tetrahedra, and corners with five ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three InS4 tetrahedra, corners with four AgS4 tetrahedra, and corners with five ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.38 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four AgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.50 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three AgS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the second S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the third S2- site, S2- is bonded to one Ag1+ and three Zn2+ atoms to form corner-sharing SZn3Ag tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the fifth S2- site, S2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing SZn3In tetrahedra. In the sixth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the seventh S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the eighth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the ninth S2- site, S2- is bonded to one Ag1+, two Zn2+, and one In3+ atom to form corner-sharing SZn2InAg tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 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: 1729103
• Report Number(s): mp-1215730
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-In-S-Zn
Zn3InAgS5
crystal structure