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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni(PS3)2 by Materials Project

Ni(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(PS3)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six S2- atoms. All Ni–S bond lengths are 2.36 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ni(PS3)2 by Materials Project

Cs2Ni(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.00 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.46–2.56 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi(PS3)2 by Materials Project

LiNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one LiNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 Å) Li–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.36–2.43 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi(PS3)2 by Materials Project

FeNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one FeNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with three equivalent NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.47–2.60 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent FeS6 octahedra. There are two shorter (2.44 Å) and four longer (2.48 Å) Ni–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Ni2+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNi(PS3)2 by Materials Project

CoNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CoNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Co–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent CoS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni(PS3)2 by Materials Project

Li2NiP2S6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent NiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.58–2.74 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.18 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.53 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two Li1+, one Ni2+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Ni2+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ni(PS3)2 by Materials Project

Rb2Ni(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.99 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.48–2.52 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Rb1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Ni2+, and one P4+ atom.

36 MATERIALS SCIENCE↗