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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2NdP2S7 by Materials Project

K2NdP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.64 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.62 Å. Nd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Nd2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, one Nd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nd(PS4)2 by Materials Project

K3Nd(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.87 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.71 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.69 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Nd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nd3(PS4)4 by Materials Project

K3Nd3(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.68 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.93–3.12 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded to one K1+, two Nd3+, and one P5+ atom to form distorted corner-sharing SKNd2P trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Nd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Nd(PS4)4 by Materials Project

K9Nd(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.52 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.52 Å. In the third K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share edges with two equivalent NdS8 hexagonal bipyramids and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.24–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.71 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.76 Å. Nd3+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share edges with two equivalent KS8 hexagonal bipyramids and edges with four PS4 tetrahedra. There are four shorter (3.00 Å) and four longer (3.02 Å) Nd–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one KS8 hexagonal bipyramid and an edgeedge with one NdS8 hexagonal bipyramid. There are two shorter (2.04 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one KS8 hexagonal bipyramid and an edgeedge with one NdS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Nd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗