Materials Data on PrTlP2S7 by Materials Project
PrTlP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.08 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Pr3+, one Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pr3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two P5+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ 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:
- 1732433
- Report Number(s):
- mp-1194930
- Country of Publication:
- United States
- Language:
- English
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