Materials Data on KCaNd(PO4)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1283207· OSTI ID:1283207

KCaNd(PO4)2 crystallizes in the hexagonal P6_4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.03 Å. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four PO4 tetrahedra, edges with four equivalent NdO8 hexagonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with four PO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.41–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent NdO8 hexagonal bipyramids, an edgeedge with one CaO8 hexagonal bipyramid, and an edgeedge with one NdO8 hexagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent NdO8 hexagonal bipyramids, an edgeedge with one CaO8 hexagonal bipyramid, and an edgeedge with one NdO8 hexagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, 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: 1283207
• Report Number(s): mp-676934
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-K-Nd-O-P
KCaNd(PO4)2
crystal structure