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Materials Data on Mo3Pd2N by Materials Project

Mo3Pd2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Pd and two equivalent N atoms. There are a spread of Mo–Pd bond distances ranging from 2.78–2.92 Å. Both Mo–N bond lengths are 2.16 Å. Pd is bonded to nine equivalent Mo and three equivalent Pd atoms to form PdMo9Pd3 cuboctahedra that share corners with fifteen equivalent PdMo9Pd3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent PdMo9Pd3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Pd–Pd bond lengths are 2.59 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent PdMo9Pd3 cuboctahedra, and faces with eight equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.

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Materials Data on Co2Mo3N by Materials Project

Co2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Co and two equivalent N atoms. There are a spread of Mo–Co bond distances ranging from 2.72–2.83 Å. Both Mo–N bond lengths are 2.09 Å. Co is bonded to nine equivalent Mo and three equivalent Co atoms to form CoCo3Mo9 cuboctahedra that share corners with fifteen equivalent CoCo3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent CoCo3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Co–Co bond lengths are 2.47 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent CoCo3Mo9 cuboctahedra, and faces with eight equivalent CoCo3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.

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Materials Data on Mo3Pt2N by Materials Project

Pt2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo+2.33+ is bonded in a bent 150 degrees geometry to six equivalent Pt2- and two equivalent N3- atoms. There are a spread of Mo–Pt bond distances ranging from 2.76–2.93 Å. Both Mo–N bond lengths are 2.17 Å. Pt2- is bonded to nine equivalent Mo+2.33+ and three equivalent Pt2- atoms to form PtMo9Pt3 cuboctahedra that share corners with fifteen equivalent PtMo9Pt3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent PtMo9Pt3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Pt–Pt bond lengths are 2.61 Å. N3- is bonded to six equivalent Mo+2.33+ atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent PtMo9Pt3 cuboctahedra, and faces with eight equivalent PtMo9Pt3 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.

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Materials Data on FeNiMo by Materials Project

NiFeMo is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded to four equivalent Fe and six equivalent Ni atoms to form a mixture of distorted face and corner-sharing MoFe4Ni6 tetrahedra. All Mo–Fe bond lengths are 2.42 Å. All Mo–Ni bond lengths are 2.79 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Ni atoms. All Fe–Ni bond lengths are 2.42 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Fe atoms.

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Materials Data on KMoRu2 by Materials Project

KMoRu2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to four equivalent Mo and ten Ru atoms. All K–Mo bond lengths are 2.78 Å. There are four shorter (2.78 Å) and six longer (3.21 Å) K–Ru bond lengths. Mo is bonded to four equivalent K and four equivalent Ru atoms to form distorted MoK4Ru4 tetrahedra that share corners with eight equivalent RuK4Ru4 tetrahedra, edges with twelve equivalent MoK4Ru4 tetrahedra, and faces with six equivalent RuK4Ru4 tetrahedra. All Mo–Ru bond lengths are 2.78 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to six equivalent K, four equivalent Mo, and four equivalent Ru atoms. All Ru–Ru bond lengths are 2.78 Å. In the second Ru site, Ru is bonded to four equivalent K and four equivalent Ru atoms to form distorted RuK4Ru4 tetrahedra that share corners with eight equivalent MoK4Ru4 tetrahedra, edges with twelve equivalent RuK4Ru4 tetrahedra, and faces with six equivalent MoK4Ru4 tetrahedra.

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Materials Data on ZnTcMo by Materials Project

MoTcZn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Zn atoms. All Mo–Tc bond lengths are 2.59 Å. All Mo–Zn bond lengths are 2.59 Å. Tc is bonded to four equivalent Mo and six equivalent Zn atoms to form distorted TcZn6Mo4 tetrahedra that share corners with four equivalent ZnTc6Mo4 tetrahedra, corners with six equivalent TcZn6Mo4 tetrahedra, edges with six equivalent ZnTc6Mo4 tetrahedra, and faces with twelve equivalent TcZn6Mo4 tetrahedra. All Tc–Zn bond lengths are 2.99 Å. Zn is bonded to four equivalent Mo and six equivalent Tc atoms to form distorted ZnTc6Mo4 tetrahedra that share corners with four equivalent TcZn6Mo4 tetrahedra, corners with six equivalent ZnTc6Mo4 tetrahedra, edges with six equivalent TcZn6Mo4 tetrahedra, and faces with twelve equivalent ZnTc6Mo4 tetrahedra.

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Materials Data on ZnCuMo by Materials Project

MoCuZn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Mo–Cu bond lengths are 2.56 Å. All Mo–Zn bond lengths are 2.56 Å. Cu is bonded to four equivalent Mo and six equivalent Zn atoms to form distorted CuZn6Mo4 tetrahedra that share corners with four equivalent ZnCu6Mo4 tetrahedra, corners with six equivalent CuZn6Mo4 tetrahedra, edges with six equivalent ZnCu6Mo4 tetrahedra, and faces with twelve equivalent CuZn6Mo4 tetrahedra. All Cu–Zn bond lengths are 2.95 Å. Zn is bonded to four equivalent Mo and six equivalent Cu atoms to form distorted ZnCu6Mo4 tetrahedra that share corners with four equivalent CuZn6Mo4 tetrahedra, corners with six equivalent ZnCu6Mo4 tetrahedra, edges with six equivalent CuZn6Mo4 tetrahedra, and faces with twelve equivalent ZnCu6Mo4 tetrahedra.

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Materials Data on NbBi2Mo by Materials Project

NbMoBi2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Mo and ten Bi atoms. All Nb–Mo bond lengths are 3.06 Å. There are four shorter (3.06 Å) and six longer (3.53 Å) Nb–Bi bond lengths. Mo is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Bi atoms. All Mo–Bi bond lengths are 3.06 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Nb and four equivalent Bi atoms to form distorted edge-sharing BiNb4Bi4 tetrahedra. All Bi–Bi bond lengths are 3.06 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to six equivalent Nb, four equivalent Mo, and four equivalent Bi atoms.

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Materials Data on BiMoRh by Materials Project

MoRhBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Bi atoms. All Mo–Rh bond lengths are 2.75 Å. All Mo–Bi bond lengths are 2.75 Å. Rh is bonded in a 10-coordinate geometry to four equivalent Mo and six equivalent Bi atoms. All Rh–Bi bond lengths are 3.17 Å. Bi is bonded in a 4-coordinate geometry to four equivalent Mo and six equivalent Rh atoms.

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Materials Data on BaHfMo by Materials Project

BaHfMo is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to four equivalent Mo atoms to form distorted BaMo4 tetrahedra that share corners with four equivalent HfMo4 tetrahedra, corners with twelve equivalent BaMo4 tetrahedra, and edges with six equivalent HfMo4 tetrahedra. All Ba–Mo bond lengths are 2.99 Å. Hf is bonded to four equivalent Mo atoms to form distorted HfMo4 tetrahedra that share corners with four equivalent BaMo4 tetrahedra, corners with twelve equivalent HfMo4 tetrahedra, and edges with six equivalent BaMo4 tetrahedra. All Hf–Mo bond lengths are 2.99 Å. Mo is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Hf atoms.

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Materials Data on ZrAgMo by Materials Project

ZrMoAg is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to six equivalent Mo and four equivalent Ag atoms. All Zr–Mo bond lengths are 3.19 Å. All Zr–Ag bond lengths are 2.76 Å. Mo is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Ag atoms. All Mo–Ag bond lengths are 2.76 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Mo atoms.

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Materials Data on Na6Mo10O33 by Materials Project

Na6Mo10O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.97 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.64 Å. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.16 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.28 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the ninth O2- site, O2- is bonded to one Na1+ and three Mo6+ atoms to form a mixture of distorted edge and corner-sharing ONaMo3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mo6+ atoms to form a mixture of distorted edge and corner-sharing ONaMo3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Mo6+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms.

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Materials Data on Cu4Mo5O17 by Materials Project

Cu4Mo5O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.32 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.52 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.43 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.50 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CuO4 tetrahedra, and corners with three equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.79–2.25 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one MoO6 octahedra and an edgeedge with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Cu–O bond distances ranging from 1.97–2.10 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent MoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.10 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.26 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Cu1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ and one Cu1+ atom.

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Materials Data on AlFe2Mo by Materials Project

MoFe2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Al atoms. All Mo–Fe bond lengths are 2.54 Å. All Mo–Al bond lengths are 2.93 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Al atoms. All Fe–Al bond lengths are 2.54 Å. Al is bonded in a distorted body-centered cubic geometry to six equivalent Mo and eight equivalent Fe atoms.

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Materials Data on Cs10(Mo2N5)3 by Materials Project

Cs10(Mo2N5)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.07 Å) and one longer (3.13 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.60 Å. In the third Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Cs–N bond lengths are 3.16 Å. Mo+5.83+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.78–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Cs1+ and two equivalent Mo+5.83+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo+5.83+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Mo+5.83+ atoms.

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Materials Data on B5Mo2 by Materials Project

Mo2B5 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of Mo–B bond distances ranging from 2.34–2.65 Å. There are three inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a 3-coordinate geometry to six equivalent Mo+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.78 Å. In the second B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent Mo+4.50+ and six B+1.80- atoms. There is three shorter (1.82 Å) and three longer (1.94 Å) B–B bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted hexagonal planar geometry to six equivalent Mo+4.50+ and six equivalent B+1.80- atoms.

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Materials Data on K3Mo4H6O16F by Materials Project

K3Mo4H6O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+, nine O2-, and one F1- atom. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.82–3.39 Å. The K–F bond length is 2.60 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.65 Å) and one longer (2.75 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.73 Å. There are a spread of K–O bond distances ranging from 2.74–3.11 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.47 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. The Mo–F bond length is 1.96 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.45 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.

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Materials Data on AlBMo by Materials Project

MoAlB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo is bonded in a 11-coordinate geometry to five equivalent Al and six equivalent B atoms. There are four shorter (2.71 Å) and one longer (2.98 Å) Mo–Al bond lengths. There are two shorter (2.36 Å) and four longer (2.38 Å) Mo–B bond lengths. Al is bonded in a 1-coordinate geometry to five equivalent Mo, four equivalent Al, and one B atom. All Al–Al bond lengths are 2.67 Å. The Al–B bond length is 2.32 Å. B is bonded in a 3-coordinate geometry to six equivalent Mo, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.82 Å.

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