Materials Data on GaAg(PSe3)2 by Materials Project
AgGa(PSe3)2 is Germanium disuphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgGa(PSe3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.96 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.44–2.50 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Ag1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Ga3+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in an L-shaped geometry to one Ga3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Ga3+ and one P4+ atom.
- 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:
- 1281269
- Report Number(s):
- mp-654129
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on GaAg(PSe3)2 by Materials Project
Materials Data on CeAg(PSe3)2 by Materials Project
Materials Data on GaAg(GeSe3)2 by Materials Project
Dataset
·
Wed Jul 15 00:00:00 EDT 2020
·
OSTI ID:1285578
Materials Data on CeAg(PSe3)2 by Materials Project
Dataset
·
Wed Apr 29 00:00:00 EDT 2020
·
OSTI ID:1752946
Materials Data on GaAg(GeSe3)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1695896