Materials Data on LuPS4 by Materials Project
LuPS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuPS4 sheet oriented in the (1, 0, 0) direction. Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent LuS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Lu–S bond distances ranging from 2.68–2.86 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LuS7 pentagonal bipyramid and edges with three equivalent LuS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Lu3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom.
- 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:
- 1204713
- Report Number(s):
- mp-30287
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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