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DOE OSTI2020

Materials Data on Ta3Co2Mo by Materials Project

Ta3MoCo2 is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to three equivalent Mo and four equivalent Co atoms. There are one shorter (2.70 Å) and two longer (2.92 Å) Ta–Mo bond lengths. All Ta–Co bond lengths are 2.61 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Mo and four equivalent Co atoms. There are two shorter (3.13 Å) and two longer (3.23 Å) Ta–Mo bond lengths. All Ta–Co bond lengths are 2.58 Å. Mo is bonded in a 1-coordinate geometry to eleven Ta and four equivalent Co atoms. All Mo–Co bond lengths are 2.61 Å. Co is bonded in a 10-coordinate geometry to six Ta, two equivalent Mo, and two equivalent Co atoms. Both Co–Co bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeMo3PtN by Materials Project

Mo3FePtN crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to three equivalent Fe, three equivalent Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.74–2.94 Å. There are a spread of Mo–Pt bond distances ranging from 2.81–2.87 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Mo–N bond lengths. Fe is bonded to nine equivalent Mo and three equivalent Pt atoms to form distorted FeMo9Pt3 cuboctahedra that share corners with six equivalent FeMo9Pt3 cuboctahedra, corners with nine equivalent PtFe3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent PtFe3Mo9 cuboctahedra, faces with six equivalent FeMo9Pt3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Fe–Pt bond lengths are 2.54 Å. Pt is bonded to nine equivalent Mo and three equivalent Fe atoms to form distorted PtFe3Mo9 cuboctahedra that share corners with six equivalent PtFe3Mo9 cuboctahedra, corners with nine equivalent FeMo9Pt3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with four equivalent FeMo9Pt3 cuboctahedra, faces with six equivalent PtFe3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with three equivalent FeMo9Pt3 cuboctahedra, edges with three equivalent PtFe3Mo9 cuboctahedra, faces with four equivalent FeMo9Pt3 cuboctahedra, and faces with four equivalent PtFe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SnGeMo3 by Materials Project

Nb3Mo3SnGe crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to two equivalent Mo, two equivalent Sn, and two equivalent Ge atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Nb–Mo bond lengths. There are one shorter (2.88 Å) and one longer (2.91 Å) Nb–Sn bond lengths. There are one shorter (2.86 Å) and one longer (2.88 Å) Nb–Ge bond lengths. Mo is bonded in a 2-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Ge atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Mo–Sn bond lengths. Both Mo–Ge bond lengths are 2.87 Å. Sn is bonded to six equivalent Nb and six equivalent Mo atoms to form SnNb6Mo6 cuboctahedra that share edges with six equivalent SnNb6Mo6 cuboctahedra and faces with eight equivalent GeNb6Mo6 cuboctahedra. Ge is bonded to six equivalent Nb and six equivalent Mo atoms to form GeNb6Mo6 cuboctahedra that share edges with six equivalent GeNb6Mo6 cuboctahedra and faces with eight equivalent SnNb6Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMoO5 by Materials Project

NdMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.57 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Nd and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Nd and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Nd and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Nd and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMoO5 by Materials Project

SmMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.51 Å. Mo is bonded in a tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.78 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sm, one Mo, and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one Mo atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPO7 by Materials Project

MoPO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one MoPO7 ribbon oriented in the (0, 1, 0) direction. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.61 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Mo and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mo and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be4NbMo by Materials Project

Be4NbMo crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeBe6Nb3Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeBe6Nb6 cuboctahedra. All Be–Be bond lengths are 2.25 Å. All Be–Mo bond lengths are 2.66 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Nb atoms to form BeBe6Nb6 cuboctahedra that share corners with twelve equivalent BeBe6Nb3Mo3 cuboctahedra, edges with six equivalent BeBe6Nb6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.32 Å. All Be–Nb bond lengths are 2.67 Å. In the third Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Mo atoms to form distorted BeBe6Nb3Mo3 cuboctahedra that share corners with eighteen BeBe6Mo6 cuboctahedra, edges with six equivalent BeBe6Nb3Mo3 cuboctahedra, and faces with eighteen BeBe6Mo6 cuboctahedra. There are two shorter (2.22 Å) and two longer (2.33 Å) Be–Be bond lengths. There are two shorter (2.66 Å) and one longer (2.74 Å) Be–Nb bond lengths. There are one shorter (2.60 Å) and two longer (2.65 Å) Be–Mo bond lengths. Nb is bonded in a 1-coordinate geometry to twelve Be, three equivalent Nb, and one Mo atom. All Nb–Nb bond lengths are 2.82 Å. The Nb–Mo bond length is 2.73 Å. Mo is bonded in a 12-coordinate geometry to twelve Be and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15Mo7N19 by Materials Project

Na15Mo7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.60–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.76 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with four MoN4 tetrahedra, and an edgeedge with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.48–2.68 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with three NaN4 tetrahedra, corners with three MoN4 tetrahedra, an edgeedge with one NaN4 tetrahedra, and an edgeedge with one MoN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.54 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.79 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with five MoN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.38–2.71 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–2.69 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.35–2.60 Å. In the ninth Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with five MoN4 tetrahedra, corners with two equivalent NaN4 trigonal pyramids, and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.36–2.74 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–3.06 Å. In the eleventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.60 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–3.06 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.74 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–2.81 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.32–3.16 Å. In the sixteenth Na1+ site, Na1+ is bonded in a distorted linear geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–3.08 Å. There are seven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.79–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.78–1.93 Å. In the third Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra, corners with three MoN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.93 Å. In the fourth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra, corners with three equivalent NaN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.97 Å. In the fifth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.79–1.91 Å. In the sixth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra, corners with four NaN4 tetrahedra, a cornercorner with one NaN4 trigonal pyramid, and an edgeedge with one NaN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.80–1.97 Å. In the seventh Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two MoN4 tetrahedra and corners with three NaN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.81–1.96 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Mo6+ atoms. In the third N3- site, N3- is bonded to four Na1+ and one Mo6+ atom to form distorted corner-sharing NNa4Mo trigonal bipyramids. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Mo6+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Mo6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to five Na1+ and one Mo6+ atom. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the eighth N3- site, N3- is bonded to three Na1+ and two Mo6+ atoms to form distorted corner-sharing NNa3Mo2 trigonal bipyramids. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Mo6+ atoms. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the thirteenth N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Mo6+ atoms. In the fourteenth N3- site, N3- is bonded to three Na1+ and two Mo6+ atoms to form NNa3Mo2 trigonal bipyramids that share a cornercorner with one NNa3Mo2 trigonal bipyramid and an edgeedge with one NNa4Mo trigonal bipyramid. In the fifteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Mo6+ atom. In the sixteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Mo6+ atoms. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to one Na1+ and two Mo6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Mo6+ atom. In the nineteenth N3- site, N3- is bonded to four Na1+ and one Mo6+ atom to form distorted NNa4Mo trigonal bipyramids that share a cornercorner with one NNa4Mo trigonal bipyramid and an edgeedge with one NNa3Mo2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMoO5 by Materials Project

EuMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.52 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.41 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Eu and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Eu and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Eu and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Eu and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Eu and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMoO5 by Materials Project

GdMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.51 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Gd and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Mo by Materials Project

Fe2Mo is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 12-coordinate geometry to four equivalent Mo and twelve Fe atoms. There are one shorter (2.83 Å) and three longer (2.90 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.73–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Mo and six Fe atoms to form a mixture of face, edge, and corner-sharing FeFe6Mo6 cuboctahedra. There are two shorter (2.28 Å) and four longer (2.39 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeFe6Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMoO5 by Materials Project

DyMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.43 Å. Mo is bonded in a tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Dy, one Mo, and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Dy and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Dy and one Mo atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SiSnMo3 by Materials Project

Nb3Mo3SnSi crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to two equivalent Mo, two equivalent Sn, and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.62 Å) Nb–Mo bond lengths. There are one shorter (2.87 Å) and one longer (2.89 Å) Nb–Sn bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) Nb–Si bond lengths. Mo is bonded in a 2-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Si atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Mo–Sn bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) Mo–Si bond lengths. Sn is bonded to six equivalent Nb and six equivalent Mo atoms to form SnNb6Mo6 cuboctahedra that share edges with six equivalent SnNb6Mo6 cuboctahedra and faces with eight equivalent SiNb6Mo6 cuboctahedra. Si is bonded to six equivalent Nb and six equivalent Mo atoms to form SiNb6Mo6 cuboctahedra that share edges with six equivalent SiNb6Mo6 cuboctahedra and faces with eight equivalent SnNb6Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Mo by Materials Project

RbMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to twelve Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.17–3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.40 Å. Both Mg–Mo bond lengths are 2.97 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of distorted face and corner-sharing MgRb2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.39 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Mo atoms. There are one shorter (3.06 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (2.85 Å) and one longer (3.46 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, ten Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.59 Å. Mo is bonded in a 8-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb28(Mo3Ru)3 by Materials Project

Sb28(Mo3Ru)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Mo–Sb bond distances ranging from 2.80–2.86 Å. In the second Mo6+ site, Mo6+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Mo–Sb bond distances ranging from 2.79–2.86 Å. In the third Mo6+ site, Mo6+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Mo–Sb bond distances ranging from 2.79–2.88 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Mo–Sb bond distances ranging from 2.80–2.83 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Mo–Sb bond distances ranging from 2.80–2.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Mo–Sb bond distances ranging from 2.80–2.83 Å. In the seventh Mo6+ site, Mo6+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Mo–Sb bond distances ranging from 2.79–2.86 Å. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Ru–Sb bond distances ranging from 2.78–2.86 Å. In the second Ru2+ site, Ru2+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Ru–Sb bond distances ranging from 2.78–2.87 Å. In the third Ru2+ site, Ru2+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Ru–Sb bond distances ranging from 2.78–2.87 Å. There are eighteen inequivalent Sb+2.14- sites. In the first Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to one Mo6+, two Ru2+, and four Sb+2.14- atoms. There are a spread of Sb–Sb bond distances ranging from 2.90–3.14 Å. In the second Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to two Mo6+, one Ru2+, and four Sb+2.14- atoms. There are a spread of Sb–Sb bond distances ranging from 2.90–3.13 Å. In the third Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to three Mo6+ and four Sb+2.14- atoms. There are a spread of Sb–Sb bond distances ranging from 3.11–3.13 Å. In the fourth Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to three Mo6+ and four Sb+2.14- atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the fifth Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to two Mo6+, one Ru2+, and four Sb+2.14- atoms. There are one shorter (2.92 Å) and one longer (3.12 Å) Sb–Sb bond lengths. In the sixth Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to three Mo6+ and four Sb+2.14- atoms. There are one shorter (2.92 Å) and one longer (3.11 Å) Sb–Sb bond lengths. In the seventh Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to two Mo6+, one Ru2+, and four Sb+2.14- atoms. The Sb–Sb bond length is 3.12 Å. In the eighth Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to two Mo6+, one Ru2+, and four Sb+2.14- atoms. The Sb–Sb bond length is 3.10 Å. In the ninth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to three Mo6+ and one Ru2+ atom. In the tenth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Mo6+ atoms. In the eleventh Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to three Mo6+ and one Ru2+ atom. In the twelfth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to three Mo6+ and one Ru2+ atom. In the thirteenth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to two Mo6+ and two Ru2+ atoms. In the fourteenth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to three Mo6+ and one Ru2+ atom. In the fifteenth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to three Mo6+ and one Ru2+ atom. In the sixteenth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to three Mo6+ and one Ru2+ atom. In the seventeenth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to three Mo6+ and one Ru2+ atom. In the eighteenth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Mo3W(SeS)2 by Materials Project

(MoTe2)2MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WS2 sheet, W2+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(MoCl4)2 by Materials Project

Rb3(MoCl4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.97 Å. Mo+2.50+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mo+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Rb1+ and two equivalent Mo+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMo2O11 by Materials Project

UMo2O11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of six UMo2O11 sheets oriented in the (1, 0, 0) direction. U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.79–2.50 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.32 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one U and two equivalent Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two equivalent Mo atoms.

36 MATERIALS SCIENCE↗