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DOE OSTI2020

Materials Data on Dy6Al43Mo4 by Materials Project

Dy6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Mo, and fifteen Al atoms. The Dy–Dy bond length is 3.42 Å. The Dy–Mo bond length is 3.50 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Mo7O20 by Materials Project

Ca8Mo7O20 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.76 Å. There are three inequivalent Mo+3.43+ sites. In the first Mo+3.43+ site, Mo+3.43+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–O bond distances ranging from 1.97–2.13 Å. In the second Mo+3.43+ site, Mo+3.43+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and one longer (2.07 Å) Mo–O bond lengths. In the third Mo+3.43+ site, Mo+3.43+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. There are two shorter (2.10 Å) and four longer (2.16 Å) Mo–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mo+3.43+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent OCa4Mo2 octahedra and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 48°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two Mo+3.43+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ca2+ and two Mo+3.43+ atoms to form OCa4Mo2 octahedra that share a cornercorner with one OCa4Mo2 octahedra, corners with four equivalent OCa4 tetrahedra, and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mo+3.43+ atoms to form OCa2Mo2 trigonal pyramids that share corners with two equivalent OCa4Mo2 octahedra, corners with two equivalent OCa4 tetrahedra, and corners with two equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(Mo3Se4)2 by Materials Project

Cr(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. Cr3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.51–3.16 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Cr3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Al43Mo4 by Materials Project

U6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Mo, and fifteen Al atoms. The U–U bond length is 3.13 Å. The U–Mo bond length is 3.64 Å. There are a spread of U–Al bond distances ranging from 3.05–3.50 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.71 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one U, two Mo, and three equivalent Al atoms. There are one shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one Mo, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent U and nine Al atoms to form a mixture of corner and face-sharing AlU3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one Mo, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMoO4 by Materials Project

KMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–2.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.10 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the eighth O site, O is bonded in a water-like geometry to two K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Mo3S4)2 by Materials Project

CaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.12 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.61 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeMo3As4 by Materials Project

Mo3FeAs4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six As3- atoms to form distorted MoAs6 pentagonal pyramids that share corners with eight equivalent MoAs6 octahedra, corners with four equivalent FeAs6 pentagonal pyramids, edges with six MoAs6 pentagonal pyramids, and faces with two equivalent FeAs6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Mo–As bond distances ranging from 2.51–2.63 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with twelve MoAs6 pentagonal pyramids, edges with two equivalent MoAs6 octahedra, edges with four equivalent FeAs6 pentagonal pyramids, and faces with two equivalent MoAs6 pentagonal pyramids. There are a spread of Mo–As bond distances ranging from 2.51–2.67 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to six As3- atoms to form distorted MoAs6 pentagonal pyramids that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent FeAs6 pentagonal pyramids, edges with six MoAs6 pentagonal pyramids, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mo–As bond distances ranging from 2.58–2.73 Å. Fe2+ is bonded to six As3- atoms to form distorted FeAs6 pentagonal pyramids that share corners with twelve MoAs6 pentagonal pyramids, edges with four equivalent MoAs6 octahedra, edges with two equivalent FeAs6 pentagonal pyramids, and faces with two equivalent MoAs6 pentagonal pyramids. There are a spread of Fe–As bond distances ranging from 2.46–2.69 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to five Mo+3.33+ and one Fe2+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Mo+3.33+ and one Fe2+ atom. In the third As3- site, As3- is bonded in a 2-coordinate geometry to four Mo+3.33+ and two equivalent Fe2+ atoms. In the fourth As3- site, As3- is bonded in a 2-coordinate geometry to four Mo+3.33+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co4(MoO4)3 by Materials Project

Co4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–66°. There are a spread of Mo–O bond distances ranging from 1.83–1.90 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Mo–O bond distances ranging from 1.80–1.85 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.09–2.21 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43Mo4 by Materials Project

Er6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Mo, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mo bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4(MoO4)3 by Materials Project

Mg4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–2.52 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–63°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo+5.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mo+5.33+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Significance of pH and iron-sulfur chemistry for molybdenum sequestration under sulfidic conditions

Molybdenum (Mo), a redox-sensitive trace metal, plays an important role in recording ancient oxygenation and deoxygenation events as a paleoredox proxy. The mobility and reactivity of Mo in aqueous conditions are closely tied to the chemistry of reduced sulfur and iron species. However, our current knowledge on the formation, structure, stability, and condensation pathways of FeMoS clusters in aqueous settings remains limited, which has driven the current study. In this study, we conducted systematic experiments investigating the interactions between dissolved Mo (initially introduced as molybdate, MoO 4 2– , or tetrathiomolybdate, MoS 4 2– ), ferrous iron (Fe 2+ ), and sulfide (ΣH 2 S aq ) in variously defined abiotic sulfidic systems to determine the external conditions (i.e., pH, and reactant concentrations and ratios) necessary for the formation of solid-phase Fe-Mo sulfides. Solution samples of each system were monitored using ultraviolet-visible spectroscopy (UV–vis) to track the degree of thiolation of dissolved Mo species. Precipitates were analyzed using X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) to determine their elemental compositions and valences, and structure (i.e., crystalline or amorphous), respectively. All FeMoS precipitates were amorphous and contained 76–90% Mo(IV) and 10–24% Mo(V) with a trend toward lower Mo(IV):Mo(V) ratios with increasing pH. The degree of Mo thiolation, which was strongly dependent on solution pH and Fe 2+ concentrations, greatly affected the amount of Mo sequestered (i.e., an increased degree of Mo thiolation in solution led to an increased amount of Mo in the final FeMoS precipitate). Furthermore, these findings suggest that changes in pH and Fe 2+ concentrations may be responsible for the sulfide-independent variations in Mo behavior observed in euxinic basins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Re24Mo5 by Materials Project

Mo5Re24 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to one Mo and fifteen Re atoms. The Mo–Mo bond length is 3.00 Å. There are a spread of Mo–Re bond distances ranging from 2.73–3.25 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four equivalent Mo and twelve equivalent Re atoms. All Mo–Re bond lengths are 3.01 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Mo and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.59–2.91 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to four Mo and eight Re atoms. There are one shorter (2.48 Å) and two longer (2.64 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Mo5C by Materials Project

Mo5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Mo–Ge bond distances ranging from 2.62–2.98 Å. Both Mo–C bond lengths are 2.15 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ge atoms. Both Mo–Mo bond lengths are 2.67 Å. All Mo–Ge bond lengths are 2.64 Å. Ge is bonded in a 9-coordinate geometry to nine Mo atoms. C is bonded to six equivalent Mo atoms to form face-sharing CMo6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(TeMo)3 by Materials Project

(MoTe)3In crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two indium molecules and one MoTe ribbon oriented in the (0, 1, 0) direction. In the MoTe ribbon, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2Mo by Materials Project

MoSn2 is Khatyrkite-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Sn atoms. Both Mo–Mo bond lengths are 2.77 Å. There are four shorter (2.88 Å) and four longer (2.92 Å) Mo–Sn bond lengths. In the second Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Sn atoms. There are four shorter (2.87 Å) and four longer (2.92 Å) Mo–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four Mo and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5Mo by Materials Project

Al5Mo crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, and faces with twenty AlAl10Mo2 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.84 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, and faces with twenty AlAl10Mo2 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the second Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the third Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the fourth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine equivalent AlAl9Mo3 cuboctahedra, edges with eighteen AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with seventeen AlAl10Mo2 cuboctahedra. There are one shorter (2.77 Å) and three longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with eighteen AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with fifteen AlAl10Mo2 cuboctahedra. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3O8 by Materials Project

Mo3O8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.12 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.90–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Mo4O3 by Materials Project

Zr9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.25 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four Mo and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.06–3.16 Å. Both Zr–O bond lengths are 2.34 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.69 Å) and two longer (2.84 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight MoZr6Mo6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent MoZr6Mo6 cuboctahedra, and faces with four equivalent MoZr8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–43°.

36 MATERIALS SCIENCE↗