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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Fe(SiO4)2 by Materials Project

Mg3Fe(SiO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six MgO6 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with five MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+, one Fe2+, and one Si4+ atom to form distorted corner-sharing OMg2FeSi trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Fe by Materials Project

Mg3Fe is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Fe atoms to form distorted MgMg8Fe4 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen equivalent MgMg8Fe4 cuboctahedra, edges with six equivalent FeMg12 cuboctahedra, edges with twelve equivalent MgMg8Fe4 cuboctahedra, faces with four equivalent FeMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Fe4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.85–3.08 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Mg–Fe bond lengths. Fe is bonded to twelve equivalent Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve equivalent MgMg8Fe4 cuboctahedra, edges with eighteen equivalent MgMg8Fe4 cuboctahedra, faces with eight equivalent FeMg12 cuboctahedra, and faces with twelve equivalent MgMg8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Fe(SiO4)2 by Materials Project

Mg3Fe(SiO4)2 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Fe–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗