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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgFeBO4 by Materials Project

MgFeBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded to one Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMgFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30FeBO32 by Materials Project

Mg30FeBO32 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the eighth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. Fe is bonded in a square co-planar geometry to four equivalent O atoms. All Fe–O bond lengths are 2.12 Å. B is bonded in a linear geometry to two equivalent O atoms. Both B–O bond lengths are 1.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with four OMg5Fe octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5Fe octahedra, corners with three equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with nine OMg5Fe octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5Fe octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2FeBO5 by Materials Project

FeMg2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.05 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.10 Å) and two longer (2.12 Å) Mg–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and two equivalent Fe3+ atoms to form OMg3Fe2 square pyramids that share corners with two equivalent OMg3Fe2 square pyramids, corners with three equivalent OMg2Fe2 tetrahedra, edges with three equivalent OMg3Fe2 square pyramids, and an edgeedge with one OMg2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with three equivalent OMg3Fe2 square pyramids, corners with three equivalent OMg2Fe2 tetrahedra, and an edgeedge with one OMg3Fe2 square pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30FeBO32 by Materials Project

Mg30FeBO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent BO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.13 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one BO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.13 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.18 Å) Fe–O bond lengths. B is bonded to six O atoms to form BO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 2.10 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to five Mg and one B atom to form a mixture of corner and edge-sharing OMg5B octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to five Mg and one Fe atom to form a mixture of corner and edge-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to five Mg and one Fe atom to form a mixture of corner and edge-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and one longer (2.13 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe2BO5 by Materials Project

Fe2MgBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. There are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.06 Å) and four longer (2.23 Å) Fe–O bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded to one Mg2+ and four Fe+2.50+ atoms to form OMgFe4 square pyramids that share corners with two equivalent OMgFe4 square pyramids, corners with three equivalent OMgFe3 tetrahedra, edges with three equivalent OMgFe4 square pyramids, and an edgeedge with one OMgFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Mg2+ and three Fe+2.50+ atoms to form distorted OMgFe3 tetrahedra that share corners with three equivalent OMgFe4 square pyramids, corners with three equivalent OMgFe3 tetrahedra, and an edgeedge with one OMgFe4 square pyramid.

36 MATERIALS SCIENCE↗