Materials Data on Na5Mg4Fe8(PO4)12 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1704884· OSTI ID:1704884

Na5Mg4Fe8(PO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.95 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. There are four inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.28 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the third Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.20 Å. In the fourth Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.23 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe+2.88+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.88+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe+2.88+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Fe+2.88+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Fe+2.88+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.88+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Fe+2.88+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe+2.88+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, one Fe+2.88+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe+2.88+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe+2.88+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe+2.88+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.88+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe+2.88+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe+2.88+, 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: 1704884
• Report Number(s): mp-1173809
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mg-Na-O-P
Na5Mg4Fe8(PO4)12
crystal structure