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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Cd atoms to form MgCd12 cuboctahedra that share corners with six equivalent MgCd12 cuboctahedra, corners with twelve equivalent CdMg4Cd8 cuboctahedra, edges with eighteen equivalent CdMg4Cd8 cuboctahedra, faces with eight equivalent MgCd12 cuboctahedra, and faces with twelve equivalent CdMg4Cd8 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.18 Å) Mg–Cd bond lengths. Cd is bonded to four equivalent Mg and eight equivalent Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with four equivalent MgCd12 cuboctahedra, corners with fourteen equivalent CdMg4Cd8 cuboctahedra, edges with six equivalent MgCd12 cuboctahedra, edges with twelve equivalent CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with sixteen equivalent CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.07 Å) and six longer (3.54 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Cd atoms. All Cd–Cd bond lengths are 3.07 Å. In the second Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with fourteen equivalent MgMg2Cd10 cuboctahedra, edges with two equivalent MgMg2Cd10 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with two equivalent MgMg2Cd10 cuboctahedra, and faces with eighteen CdMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.20 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with four equivalent MgMg2Cd10 cuboctahedra, corners with fourteen equivalent CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg2Cd10 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.16–3.23 Å. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg2Cd10 cuboctahedra, edges with twelve CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are four shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3 by Materials Project

MgCd3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Cd atoms to form MgCd12 cuboctahedra that share corners with four equivalent MgCd12 cuboctahedra, corners with eight equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen equivalent CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.22 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight equivalent Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with eight equivalent MgCd12 cuboctahedra, edges with twenty-four CdMg4Cd8 cuboctahedra, faces with six equivalent MgCd12 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with twelve equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd3(CO3)4 by Materials Project

MgCd3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Mg–O bond lengths are 2.13 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six equivalent O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–O bond lengths are 2.32 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are three shorter (2.33 Å) and three longer (2.37 Å) Cd–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cd2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗