Materials Data on NaCaAlPHO5F2 by Materials Project

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

DOI:https://doi.org/10.17188/1696488· OSTI ID:1696488

NaCaAlPHO5F2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one O2- and four equivalent F1- atoms. The Na–O bond length is 2.39 Å. There are two shorter (2.35 Å) and two longer (2.51 Å) Na–F bond lengths. Ca2+ is bonded to four O2- and two equivalent F1- atoms to form CaO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CaO4F2 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.35 Å) and two longer (2.40 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.31 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaO4F2 octahedra, corners with two equivalent AlO4F2 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.87 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. All P–O bond lengths are 1.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Al3+, and one H1+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ 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: 1696488
• Report Number(s): mp-1210199
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-F-H-Na-O-P
NaCaAlPHO5F2
crystal structure