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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Cr2(PS4)3 by Materials Project

Na3Cr2P3S12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.45 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.51 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.97–3.08 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SNa2CrP trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+, two Cr3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to two Na1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SNa2CrP trigonal pyramids. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCr(PS3)2 by Materials Project

NaCr(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.45 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.45 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 1.98–2.13 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 1.98–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCr(PS3)2 by Materials Project

NaCr(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–S bond distances ranging from 2.93–2.97 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NaS6 octahedra and edges with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cr–S bond distances ranging from 2.42–2.45 Å. P4+ 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 distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P4+ atom.

36 MATERIALS SCIENCE↗