Materials Data on K9Nd(PS4)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654778· OSTI ID:1654778

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1654778
• Report Number(s): mp-1211992
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Nd-P-S
K9Nd(PS4)4
crystal structure