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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KMg3 by Materials Project

KMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. There are eight shorter (3.38 Å) and six longer (3.91 Å) K–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Mg atoms. All Mg–Mg bond lengths are 3.38 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent K and eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3(SiO3)4 by Materials Project

KMg3(SiO3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.05–3.16 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.12 Å) Mg–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two equivalent Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two equivalent Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3 by Materials Project

KMg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form distorted KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent MgK4Mg8 cuboctahedra, edges with eight equivalent KMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with six equivalent MgK4Mg8 cuboctahedra. There are eight shorter (3.40 Å) and four longer (3.75 Å) K–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent K and eight equivalent Mg atoms to form MgK4Mg8 cuboctahedra that share corners with four equivalent MgK4Mg8 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK4Mg8 cuboctahedra, faces with four equivalent MgK4Mg8 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra. All Mg–Mg bond lengths are 3.40 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3(SiO3)4 by Materials Project

KMg3(SiO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.15–3.22 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3(SiO3)4 by Materials Project

KMg3(SiO3)4 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–3.03 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms.

36 MATERIALS SCIENCE↗