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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3Mg(SiO4)2 by Materials Project

Ca3MgSi2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.87 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.19 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 three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.82 Å) and six longer (3.92 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and faces with two equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.87 Å. There are two shorter (3.63 Å) and two longer (3.80 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.59 Å. Mg is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.60 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Mg atoms. All Ca–Mg bond lengths are 3.60 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen equivalent CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. All Ca–Mg bond lengths are 3.72 Å. Mg is bonded to twelve equivalent Ca atoms to form MgCa12 cuboctahedra that share corners with twelve equivalent MgCa12 cuboctahedra, edges with twenty-four equivalent CaCa8Mg4 cuboctahedra, faces with six equivalent MgCa12 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.79 Å. Both Ca–Mg bond lengths are 3.68 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.78 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.71 Å. In the third Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with ten equivalent CaCa8Mg4 cuboctahedra, edges with fourteen CaCa10Mg2 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. Both Ca–Ca bond lengths are 3.78 Å. There are two shorter (3.72 Å) and two longer (3.73 Å) Ca–Mg bond lengths. Mg is bonded in a distorted q6 geometry to ten Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with four equivalent CaCa8Mg4 cuboctahedra, corners with eight equivalent MgCa12 cuboctahedra, edges with twenty-four CaCa8Mg4 cuboctahedra, faces with six equivalent MgCa12 cuboctahedra, and faces with twelve CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.73 Å. All Ca–Mg bond lengths are 3.72 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. All Ca–Mg bond lengths are 3.73 Å. Mg is bonded to twelve Ca atoms to form MgCa12 cuboctahedra that share corners with four equivalent MgCa12 cuboctahedra, corners with eight equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen CaCa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with four equivalent MgCa12 cuboctahedra, corners with fourteen equivalent CaCa8Mg4 cuboctahedra, edges with six equivalent MgCa12 cuboctahedra, edges with twelve equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.64–3.79 Å. There are two shorter (3.67 Å) and two longer (3.72 Å) Ca–Mg bond lengths. Mg is bonded to twelve equivalent Ca atoms to form MgCa12 cuboctahedra that share corners with six equivalent MgCa12 cuboctahedra, corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eighteen equivalent CaCa8Mg4 cuboctahedra, faces with eight equivalent MgCa12 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗