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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaMg3(CO3)4 by Materials Project

CaMg3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Mg–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.41 Å. All Ca–Mg bond lengths are 3.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.41 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to fourteen Mg atoms. There are eight shorter (3.24 Å) and six longer (3.75 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.24 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing CaMg12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.41 Å) Ca–Mg bond lengths. Mg is bonded in a 12-coordinate geometry to four equivalent Ca and six equivalent Mg atoms. There are two shorter (3.28 Å) and four longer (3.29 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Mg atoms to form CaCa2Mg10 cuboctahedra that share corners with four equivalent MgCa4Mg8 cuboctahedra, corners with fourteen equivalent CaCa2Mg10 cuboctahedra, edges with two equivalent CaCa2Mg10 cuboctahedra, edges with sixteen MgCa4Mg8 cuboctahedra, faces with two equivalent CaCa2Mg10 cuboctahedra, and faces with eighteen MgCa4Mg8 cuboctahedra. Both Ca–Ca bond lengths are 3.37 Å. There are a spread of Ca–Mg bond distances ranging from 3.34–3.41 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Ca and eight Mg atoms to form distorted MgCa4Mg8 cuboctahedra that share corners with four equivalent CaCa2Mg10 cuboctahedra, corners with fourteen equivalent MgCa4Mg8 cuboctahedra, edges with four equivalent CaCa2Mg10 cuboctahedra, edges with fourteen MgCa4Mg8 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.41 Å. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa2Mg10 cuboctahedra, edges with twelve MgCa4Mg8 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten Mg atoms. There are eight shorter (3.25 Å) and two longer (3.49 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.25 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Mg atoms to form CaMg12 cuboctahedra that share corners with twelve equivalent CaMg12 cuboctahedra, edges with twenty-four equivalent MgCa4Mg8 cuboctahedra, faces with six equivalent CaMg12 cuboctahedra, and faces with twelve equivalent MgCa4Mg8 cuboctahedra. All Ca–Mg bond lengths are 3.37 Å. Mg is bonded to four equivalent Ca and eight equivalent Mg atoms to form MgCa4Mg8 cuboctahedra that share corners with twelve equivalent MgCa4Mg8 cuboctahedra, edges with eight equivalent CaMg12 cuboctahedra, edges with sixteen equivalent MgCa4Mg8 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with fourteen equivalent MgCa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (0, 0, 1) direction. Ca is bonded to three equivalent Mg atoms to form a mixture of distorted corner and face-sharing CaMg3 cuboctahedra. All Ca–Mg bond lengths are 3.53 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2Mg sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to three equivalent Mg atoms to form a mixture of distorted edge and corner-sharing CaMg3 cuboctahedra. There are one shorter (3.41 Å) and two longer (3.49 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.50 Å) and two longer (3.54 Å) Ca–Mg bond lengths. Mg is bonded in a 9-coordinate geometry to seven Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗