Materials Data on InGa2(AgSe2)3 by Materials Project
InGa2(AgSe2)3 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four AgSe4 tetrahedra, and corners with six GaSe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. In the third Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four GaSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.67 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two Ga3+ atoms to form corner-sharing SeGa2Ag2 tetrahedra.
- 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:
- 1651684
- Report Number(s):
- mp-1224265
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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