Materials Data on Ni2P2(SeS)3 by Materials Project
Ni2P2(SeS)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ni2P2(SeS)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to three Se2- and three S2- atoms to form edge-sharing NiSe3S3 octahedra. There are two shorter (2.53 Å) and one longer (2.55 Å) Ni–Se bond lengths. There are two shorter (2.45 Å) and one longer (2.47 Å) Ni–S bond lengths. In the second Ni1+ site, Ni1+ is bonded to three Se2- and three S2- atoms to form edge-sharing NiSe3S3 octahedra. There are one shorter (2.55 Å) and two longer (2.56 Å) Ni–Se bond lengths. There are two shorter (2.42 Å) and one longer (2.44 Å) Ni–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to one Se2- and two S2- atoms. The P–Se bond length is 2.24 Å. Both P–S bond lengths are 2.06 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to two Se2- and one S2- atom. There are one shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. The P–S bond length is 2.06 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Ni1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Ni1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ni1+ and one P5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ni1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ni1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ni1+ 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:
- 1723855
- Report Number(s):
- mp-1220140
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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