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DOE OSTI2020

Materials Data on CaMg2(SO4)3 by Materials Project

CaMg2(SO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ca and twelve Mg atoms. There are one shorter (3.76 Å) and three longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.60–3.67 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to six equivalent Ca and six Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.17 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten equivalent Mg atoms to form CaCa2Mg10 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve equivalent MgCa5Mg7 cuboctahedra, edges with eight equivalent MgCa5Mg7 cuboctahedra, edges with ten equivalent CaCa2Mg10 cuboctahedra, faces with four equivalent CaCa2Mg10 cuboctahedra, and faces with sixteen equivalent MgCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.41 Å. There are a spread of Ca–Mg bond distances ranging from 3.36–3.53 Å. Mg is bonded to five equivalent Ca and seven equivalent Mg atoms to form distorted MgCa5Mg7 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve equivalent MgCa5Mg7 cuboctahedra, edges with four equivalent CaCa2Mg10 cuboctahedra, edges with fourteen equivalent MgCa5Mg7 cuboctahedra, faces with eight equivalent CaCa2Mg10 cuboctahedra, and faces with twelve equivalent MgCa5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.38–3.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to three equivalent Ca and nine Mg atoms to form distorted CaCa3Mg9 cuboctahedra that share corners with six equivalent CaCa3Mg9 cuboctahedra, corners with six equivalent MgCa5Mg7 cuboctahedra, edges with four equivalent CaCa3Mg9 cuboctahedra, edges with five equivalent MgCa5Mg7 cuboctahedra, faces with six equivalent CaCa3Mg9 cuboctahedra, and faces with eight equivalent MgCa5Mg7 cuboctahedra. There are two shorter (3.48 Å) and one longer (3.59 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.40–3.58 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five equivalent Ca and seven Mg atoms to form distorted MgCa5Mg7 cuboctahedra that share corners with six equivalent CaCa3Mg9 cuboctahedra, corners with six equivalent MgCa5Mg7 cuboctahedra, edges with five equivalent CaCa3Mg9 cuboctahedra, edges with six equivalent MgCa5Mg7 cuboctahedra, faces with five equivalent MgCa5Mg7 cuboctahedra, and faces with eight equivalent CaCa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.48 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four equivalent Ca and seven Mg atoms. There are two shorter (3.12 Å) and two longer (3.48 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Mg atoms to form distorted CaCa2Mg10 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve MgCa6Mg6 cuboctahedra, edges with eight equivalent CaCa2Mg10 cuboctahedra, edges with ten MgCa6Mg6 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa6Mg6 cuboctahedra. Both Ca–Ca bond lengths are 3.47 Å. There are a spread of Ca–Mg bond distances ranging from 3.39–3.48 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ca and six Mg atoms to form distorted MgCa6Mg6 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve MgCa6Mg6 cuboctahedra, edges with seven equivalent CaCa2Mg10 cuboctahedra, edges with eleven equivalent MgCa4Mg8 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa6Mg6 cuboctahedra. There are two shorter (3.32 Å) and four longer (3.47 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to four equivalent Ca and eight Mg atoms to form distorted MgCa4Mg8 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve MgCa6Mg6 cuboctahedra, edges with three equivalent CaCa2Mg10 cuboctahedra, edges with fifteen MgCa6Mg6 cuboctahedra, faces with eight equivalent CaCa2Mg10 cuboctahedra, and faces with twelve MgCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten equivalent Mg atoms. There are eight shorter (3.44 Å) and two longer (3.57 Å) Ca–Mg bond lengths. Mg is bonded in a distorted q6 geometry to five equivalent Ca and four equivalent Mg atoms. All Mg–Mg bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to nine equivalent Ca and three equivalent Mg atoms to form distorted CaCa9Mg3 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa3Mg9 cuboctahedra, edges with twelve equivalent CaCa9Mg3 cuboctahedra, faces with eight MgCa3Mg9 cuboctahedra, and faces with twelve equivalent CaCa9Mg3 cuboctahedra. There are six shorter (3.45 Å) and three longer (3.79 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.50 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa9Mg3 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven equivalent CaCa9Mg3 cuboctahedra, and faces with thirteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa9Mg3 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa9Mg3 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc 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 MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen equivalent MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.47 Å. All Ca–Mg bond lengths are 3.50 Å. Mg is bonded to three equivalent Ca and nine equivalent Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with seven equivalent CaCa6Mg6 cuboctahedra, and faces with thirteen equivalent MgCa3Mg9 cuboctahedra. There are three shorter (3.33 Å) and six longer (3.47 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four Ca and eight Mg atoms to form a mixture of distorted face and corner-sharing CaCa4Mg8 cuboctahedra. There are two shorter (3.45 Å) and two longer (3.71 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.37–3.63 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and eight Mg atoms. Both Ca–Ca bond lengths are 3.45 Å. There are a spread of Ca–Mg bond distances ranging from 3.25–3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Ca and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.38–3.51 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Ca and five Mg atoms. There are one shorter (3.22 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Ca and six Mg atoms. There are two shorter (3.28 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Ca and seven Mg atoms. Both Mg–Mg bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded to three equivalent Ca and nine Mg atoms to form CaCa3Mg9 cuboctahedra that share corners with nine equivalent CaCa3Mg9 cuboctahedra, corners with nine equivalent MgCa6Mg6 cuboctahedra, edges with six equivalent CaCa3Mg9 cuboctahedra, faces with three equivalent MgCa6Mg6 cuboctahedra, and faces with five equivalent CaCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.47 Å. There are six shorter (3.46 Å) and three longer (3.47 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ca and four Mg atoms. There are two shorter (3.21 Å) and two longer (3.33 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to six equivalent Ca and six equivalent Mg atoms to form MgCa6Mg6 cuboctahedra that share corners with eighteen equivalent CaCa3Mg9 cuboctahedra, edges with six equivalent MgCa6Mg6 cuboctahedra, faces with two equivalent MgCa6Mg6 cuboctahedra, and faces with six equivalent CaCa3Mg9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ca and eight Mg atoms. There are two shorter (3.55 Å) and two longer (3.73 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.31–3.63 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ca and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.57 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with four equivalent CaCa6Mg6 cuboctahedra, edges with fourteen MgCa4Mg8 cuboctahedra, faces with eight equivalent CaCa6Mg6 cuboctahedra, and faces with twelve MgCa4Mg8 cuboctahedra. There are two shorter (3.44 Å) and four longer (3.54 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.42–3.68 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 six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with three equivalent CaCa6Mg6 cuboctahedra, edges with fifteen MgCa4Mg8 cuboctahedra, faces with eight equivalent CaCa6Mg6 cuboctahedra, and faces with twelve MgCa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.46 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with seven equivalent MgCa4Mg8 cuboctahedra, edges with eleven equivalent CaCa6Mg6 cuboctahedra, faces with four equivalent CaCa6Mg6 cuboctahedra, and faces with sixteen MgCa4Mg8 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.44 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca 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 six equivalent Ca and six Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven CaCa6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.48 Å. All Ca–Mg bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven CaCa6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.48 Å. All Ca–Mg bond lengths are 3.51 Å. There are three 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 CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.48 Å) Mg–Mg bond lengths. 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 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 3.48 Å. In the third Mg site, Mg is bonded to six Ca and six equivalent Mg atoms to form distorted MgCa6Mg6 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa6Mg6 cuboctahedra, edges with twelve CaCa6Mg6 cuboctahedra, faces with eight MgCa3Mg9 cuboctahedra, and faces with twelve CaCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to two equivalent Ca and ten equivalent Mg atoms. Both Ca–Ca bond lengths are 3.59 Å. There are a spread of Ca–Mg bond distances ranging from 3.33–3.69 Å. Mg is bonded in a 11-coordinate geometry to five equivalent Ca and six equivalent Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.46 Å) and two longer (3.52 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to two equivalent Mg atoms to form distorted corner-sharing CaMg2 cuboctahedra. Both Ca–Mg bond lengths are 3.56 Å. Mg is bonded in a distorted hexagonal planar geometry to six 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 two equivalent Mg atoms to form distorted corner-sharing CaMg2 cuboctahedra. Both Ca–Mg bond lengths are 3.49 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.47 Å) and two longer (3.48 Å) Ca–Mg bond lengths. Mg is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗