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DOE OSTI2020

Materials Data on ScMo3O8 by Materials Project

ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sc–O bond distances ranging from 2.16–2.24 Å. There are three inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mo–O bond distances ranging from 1.93–2.06 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the third Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Al39Mo8 by Materials Project

U6Mo8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to one U, three Mo, and thirteen Al atoms. The U–U bond length is 3.18 Å. There are two shorter (3.28 Å) and one longer (3.63 Å) U–Mo bond lengths. There are a spread of U–Al bond distances ranging from 3.05–3.50 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent U and nine Al atoms to form a mixture of distorted face and corner-sharing MoU3Al9 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.64–2.77 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.86 Å) Mo–Al bond lengths. In the third 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 2.52–2.74 Å. There are six 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 (2.70 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent U, two Mo, and two Al atoms. There are one shorter (2.87 Å) and one longer (2.99 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Mo, and nine Al atoms. There are two shorter (2.78 Å) and two longer (2.98 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent U, two equivalent Mo, and six Al atoms. Both Al–Al bond lengths are 2.73 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent U and three Mo atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5(MoO4)4 by Materials Project

La5Mo4O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.97–2.20 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 1.91–2.08 Å. In the third Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Mo+4.25+ atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.25+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Mo+4.25+ atom to form corner-sharing OLa3Mo tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mo+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+4.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Mo3 by Materials Project

Mo3Bi8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo3Bi8 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.93–3.03 Å. In the second Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.86–3.01 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.87–3.46 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and one Bi atom. The Bi–Bi bond length is 3.40 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.28 Å. In the seventh Bi site, Bi is bonded in a 1-coordinate geometry to three Mo and five Bi atoms. Both Bi–Bi bond lengths are 3.33 Å. In the eighth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMo4N5 by Materials Project

Mo4CoN5 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are two shorter (2.13 Å) and four longer (2.18 Å) Mo–N bond lengths. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–N bond lengths. In the third Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.16 Å) and two longer (2.19 Å) Mo–N bond lengths. In the fourth Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.16 Å) and two longer (2.17 Å) Mo–N bond lengths. Co2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.07 Å) and two longer (2.36 Å) Co–N bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Mo+3.25+ and four equivalent Co2+ atoms. In the second N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the third N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the fourth N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Mo+3.25+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A critical review of molybdenum sequestration mechanisms under euxinic conditions: Implications for the precision of molybdenum paleoredox proxies

The observed difference in molybdenum (Mo) mobility and isotopic fractionation under oxic versus euxinic (i.e., anoxic and sulfidic) aqueous conditions provides a sound operational basis for the use of Mo geochemical signatures in ancient sedimentary records to infer palaeoceanographic redox conditions. While Mo is known to exist predominantly as molybdate (MoO 4 2– ) in oxic waters and convert into thiomolybdate species (MoO x S 4-x 2– ) under euxinic conditions, the pathways that lead to Mo sequestration are highly debated. As mechanistic understanding of Mo sequestration is crucial for accurately reconstructing the chemistry of ancient oceans and constraining the timing and intensity of oxygenation events through Earth's history using Mo paleoproxies, we have closely examined the current proposed mechanisms for Mo sequestration across a wide range of euxinic conditions. Through compilation and comparison of such information, we aim to provide an integrated view of Mo sequestration processes, to identify the current controversies as well as the roots of such controversies, and importantly, to propose avenues for future research. Here, sequestration of Mo may occur through complexation with organic matter (OM), reactions with oxyhydroxide and sulfide mineral surfaces, incorporation into iron sulfide crystal structures, formation of Mo-sulfide, and cellular assimilation. However, several major questions remains unresolved, including whether OM complexation plays a significant role in overall sedimentary Mo accumulation, whether the reduction of Mo(VI) occurs during interaction with Fe-S clusters/precipitates and/or with OM, whether microbial enzymatic reduction of Mo(VI) is important in Mo sequestration, whether synergistic effects exist between the biological and abiotic processes in Mo sequestration, and whether differences in reactivity among the various thiomolybdate intermediate species and tetrathiomolybdate influence the Mo sequestration process. At the end of the review, the reliability of Mo paleoproxies is discussed and reevaluated.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on Mo2P3O11 by Materials Project

Mo2P3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.27 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.23 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There is two shorter (1.51 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl2O3 by Materials Project

MoO3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MoO3Cl2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.22 Å. Both Mo–Cl bond lengths are 2.34 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.23 Å. Both Mo–Cl bond lengths are 2.34 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 Mo atom. In the third O site, O is bonded in a linear geometry to two Mo atoms. In the fourth O site, O is bonded in a linear geometry to two 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 single-bond geometry to one Mo atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaB2Mo3C2 by Materials Project

TaMo3B2C2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ta3+ is bonded to one B3- and five C4- atoms to form distorted TaBC5 square pyramids that share corners with four equivalent TaBC5 square pyramids, edges with four equivalent TaBC5 square pyramids, and edges with four equivalent MoBC5 square pyramids. The Ta–B bond length is 2.74 Å. There are one shorter (2.20 Å) and four longer (2.21 Å) Ta–C bond lengths. There are three inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to one B3- and five C4- atoms to form distorted MoBC5 square pyramids that share corners with four equivalent MoBC5 square pyramids, edges with four equivalent TaBC5 square pyramids, and edges with four equivalent MoBC5 square pyramids. The Mo–B bond length is 2.73 Å. There are one shorter (2.19 Å) and four longer (2.21 Å) Mo–C bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded in a 1-coordinate geometry to six B3- and one C4- atom. There are four shorter (2.34 Å) and two longer (2.37 Å) Mo–B bond lengths. The Mo–C bond length is 2.08 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded in a 1-coordinate geometry to six B3- and one C4- atom. All Mo–B bond lengths are 2.32 Å. The Mo–C bond length is 2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ta3+, six Mo+3.67+, and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Mo+3.67+ and two equivalent B3- atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ta3+ and five Mo+3.67+ atoms to form a mixture of edge and corner-sharing CTaMo5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C4- site, C4- is bonded to four equivalent Ta3+ and two Mo+3.67+ atoms to form CTa4Mo2 octahedra that share corners with four equivalent CTa4Mo2 octahedra and edges with eight CTaMo5 octahedra. The corner-sharing octahedral tilt angles are 7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo3P5O19 by Materials Project

Cs2Mo3P5O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.82 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.09–2.17 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Mo+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6MgMo3O14 by Materials Project

Sr6MgMo3O14 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.90 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.86 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.86 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are three inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four equivalent MgO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.93 Å) and two longer (1.99 Å) Mo–O bond length. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.05–2.14 Å. In the third Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.98–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+4.67+ atom. In the second O2- site, O2- is bonded to four Sr2+ and two Mo+4.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to four Sr2+, one Mg2+, and one Mo+4.67+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Mo+4.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4Mo2 octahedra, edges with eight OSr5Mg octahedra, and faces with four equivalent OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mg2+ atom to form distorted OSr5Mg octahedra that share corners with sixteen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 10–56°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with sixteen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14Mo5 by Materials Project

Mo5Bi14 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mo5Bi14 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.92–3.01 Å. In the second Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.84–3.04 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.85–3.15 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the second Bi site, Bi is bonded in a 1-coordinate geometry to one Mo atom. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo atoms. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to three Mo atoms. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Mo2N by Materials Project

Mo2Fe4N crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.61–2.75 Å. Both Mo–N bond lengths are 2.08 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.62–2.73 Å. Both Mo–N bond lengths are 2.14 Å. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.63–2.73 Å. Both Mo–N bond lengths are 2.08 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Mo and eight Fe atoms to form distorted FeFe8Mo4 cuboctahedra that share edges with six equivalent NFe2Mo4 octahedra and faces with six equivalent FeFe8Mo4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.31–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to four Mo and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Mo and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.58 Å. In the fourth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two equivalent N atoms. Both Fe–N bond lengths are 2.02 Å. N is bonded to four Mo and two equivalent Fe atoms to form NFe2Mo4 octahedra that share corners with six equivalent NFe2Mo4 octahedra and edges with six equivalent FeFe8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mo4(P2O11)2 by Materials Project

K3Mo4(P2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 2.03–2.09 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.70–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo+5.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo+5.25+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to two K1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6H2N2Cl14O by Materials Project

(Mo3NCl7)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Mo3NCl7 framework. In the Mo3NCl7 framework, there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.38–2.62 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form distorted edge-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.34–2.56 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form distorted edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.36–2.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All N–Cl bond lengths are 3.54 Å. In the second N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.33 Å) and two longer (3.35 Å) N–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ and one N3- atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ and three N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2P2NO11 by Materials Project

(MoOPO4)4N2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules, four water molecules, and one MoOPO4 framework. In the MoOPO4 framework, there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Mo–O bond distances ranging from 1.69–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Mo4(P2O11)2 by Materials Project

Mo4Tl3(P2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.70–2.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.21 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+5.25+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.25+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Mo6I22O by Materials Project

Nb4Mo6OI22 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4Mo6OI22 sheet oriented in the (1, 1, 0) direction. there are two inequivalent Nb+2.75+ sites. In the first Nb+2.75+ site, Nb+2.75+ is bonded to one O2- and five I1- atoms to form distorted NbI5O octahedra that share a cornercorner with one NbI5O octahedra, a cornercorner with one MoI5 square pyramid, and faces with two equivalent NbI5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 2.09 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.90 Å. In the second Nb+2.75+ site, Nb+2.75+ is bonded to one O2- and five I1- atoms to form distorted NbI5O octahedra that share a cornercorner with one NbI5O octahedra, a cornercorner with one MoI5 square pyramid, and faces with two equivalent NbI5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 2.09 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.88 Å. There are three inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.75–2.96 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five I1- atoms to form distorted MoI5 square pyramids that share a cornercorner with one NbI5O octahedra and edges with four MoI5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–I bond distances ranging from 2.90–3.10 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one NbI5O octahedra and edges with four MoI5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–I bond distances ranging from 2.91–3.03 Å. O2- is bonded in a distorted square co-planar geometry to four Nb+2.75+ atoms. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Nb+2.75+ and one Mo+2.17+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Mo+2.17+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Mo+2.17+ atoms. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to one Nb+2.75+ and one Mo+2.17+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Nb+2.75+ atoms. In the ninth I1- site, I1- is bonded in a 12-coordinate geometry to two Nb+2.75+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+2.75+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+2.75+ atoms.

36 MATERIALS SCIENCE↗