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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3Si(O2F)2 by Materials Project

Mg3SiO4F2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with six MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with eight equivalent MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. Both Mg–F bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO4F2 octahedra and edges with three MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si8(O11F)2 by Materials Project

Mg7Si8O22F2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO4F2 octahedra. There are two shorter (2.08 Å) and two longer (2.13 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO4F2 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.44 Å. In the fourth Mg2+ site, Mg2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO4F2 octahedra. All Mg–O bond lengths are 2.08 Å. Both Mg–F bond lengths are 2.05 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 four MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi(OF)6 by Materials Project

MgSi(OF)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to four O and two equivalent F atoms to form distorted MgO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two shorter (2.26 Å) and two longer (2.33 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.87 Å. Si is bonded to six F atoms to form SiF6 octahedra that share corners with two equivalent MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. There is four shorter (1.68 Å) and two longer (1.82 Å) Si–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si2(O4F)2 by Materials Project

Mg5F2(SiO4)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with six MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with eight MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Mg–O bond distances ranging from 2.06–2.23 Å. The Mg–F bond length is 2.06 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MgO4F2 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO4F2 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg10Si3(O7F2)2 by Materials Project

Mg10Si3(O7F2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share a cornercorner with one SiO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. Both Mg–F bond lengths are 1.97 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with five MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. There is one shorter (1.96 Å) and one longer (1.98 Å) Mg–F bond length. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, and edges with seven MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4F2 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent MgO4F2 octahedra and edges with twelve MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is four shorter (1.80 Å) and two longer (1.94 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There is one shorter (1.63 Å) and three longer (1.68 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Mg2+ and one Si4+ atom to form distorted OMg4Si square pyramids that share corners with two equivalent OMg4Si square pyramids, edges with three equivalent OMg5Si octahedra, and edges with two equivalent OMg4Si square pyramids. In the fourth O2- site, O2- is bonded to five Mg2+ and one Si4+ atom to form OMg5Si octahedra that share a cornercorner with one OMg5Si octahedra, an edgeedge with one OMg5Si octahedra, and edges with six equivalent OMg4Si square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗