Materials Data on K3Nd3(PS4)4 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268671· OSTI ID:1268671

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.

• 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: 1268671
• Report Number(s): mp-555172
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Nd-P-S
K3Nd3(PS4)4
crystal structure