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DOE OSTI2020

Materials Data on K5Mo3H2S4O2F11 by Materials Project

K5Mo3H2S4O2F11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. Both K–O bond lengths are 3.07 Å. There are two shorter (2.60 Å) and two longer (2.77 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 3.25 Å. There are a spread of K–F bond distances ranging from 2.62–2.98 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.90 Å. There are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded in a distorted octahedral geometry to three S2- and three F1- atoms. There are two shorter (2.36 Å) and one longer (2.43 Å) Mo–S bond lengths. There are one shorter (2.08 Å) and two longer (2.09 Å) Mo–F bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to three S2- and three F1- atoms. There are a spread of Mo–S bond distances ranging from 2.32–2.40 Å. There are a spread of Mo–F bond distances ranging from 2.09–2.21 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.31 Å) H–F bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 11-coordinate geometry to three Mo+5.33+ and two equivalent O2- atoms. Both S–O bond lengths are 3.19 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Mo+5.33+ and two equivalent O2- atoms. Both S–O bond lengths are 3.32 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Mo+5.33+ atoms. O2- is bonded in a 1-coordinate geometry to two K1+, two S2-, one O2-, and one F1- atom. The O–O bond length is 1.24 Å. The O–F bond length is 2.85 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Mo+5.33+, and two equivalent O2- atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo+5.33+ atom. In the third F1- site, F1- is bonded to three K1+ and one Mo+5.33+ atom to form distorted corner-sharing FK3Mo tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo+5.33+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Mo+5.33+, and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMo2C4O17 by Materials Project

BaMo2C4O17 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.24 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.64 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.69 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.47 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.48 Å. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Mo and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Mo and one C atom. In the third O site, O is bonded in a distorted linear geometry to one Ba and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ba and one Mo atom. 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. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms. In the eighth O site, O is bonded in a water-like geometry to two Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Mo and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one C and one O atom. The O–O bond length is 1.47 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one C and one O atom. The O–O bond length is 1.45 Å. In the seventeenth O site, O is bonded to two equivalent Ba and two O atoms to form distorted corner-sharing OBa2O2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6N2Cl14O by Materials Project

Mo6N2OCl14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one OCl6 pentagonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.36–2.56 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.57 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share corners with two equivalent OCl6 pentagonal pyramids and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.38–2.56 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.15 Å) and two longer (3.38 Å) N–Cl bond lengths. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (3.49 Å) and two longer (3.55 Å) N–Cl bond lengths. O2- is bonded to six Cl1- atoms to form distorted OCl6 pentagonal pyramids that share corners with six MoCl5 square pyramids and edges with two equivalent OCl6 pentagonal pyramids. There are four shorter (3.28 Å) and two longer (3.54 Å) O–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo+3.67+ and three N3- atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo+3.67+ and two equivalent O2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.67+, one N3-, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Si8Mo3 by Materials Project

Mo3Mn8Si8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to seven Si3- atoms to form MoSi7 pentagonal bipyramids that share corners with seven MoSi7 pentagonal bipyramids, corners with two equivalent MnSi6 pentagonal pyramids, an edgeedge with one MoSi7 pentagonal bipyramid, edges with two equivalent MnSi6 pentagonal pyramids, and faces with two equivalent MnSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.47–2.66 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to seven Si3- atoms to form MoSi7 pentagonal bipyramids that share corners with four MoSi7 pentagonal bipyramids, corners with four MnSi6 pentagonal pyramids, edges with three MoSi7 pentagonal bipyramids, faces with two equivalent MoSi7 pentagonal bipyramids, and faces with two equivalent MnSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.45–2.67 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded to seven Si3- atoms to form MoSi7 pentagonal bipyramids that share corners with seven MoSi7 pentagonal bipyramids, edges with three equivalent MnSi6 pentagonal pyramids, faces with two equivalent MoSi7 pentagonal bipyramids, and a faceface with one MnSi6 pentagonal pyramid. There are a spread of Mo–Si bond distances ranging from 2.59–2.69 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to two equivalent Mn2+ and five Si3- atoms. There are one shorter (2.30 Å) and one longer (2.54 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.38–2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to two equivalent Mn2+ and six Si3- atoms. There are one shorter (2.38 Å) and one longer (2.46 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.44–2.53 Å. In the third Mn2+ site, Mn2+ is bonded to six Si3- atoms to form distorted MnSi6 pentagonal pyramids that share corners with three MoSi7 pentagonal bipyramids, corners with three MnSi6 pentagonal pyramids, edges with two equivalent MoSi7 pentagonal bipyramids, an edgeedge with one MnSi6 pentagonal pyramid, and faces with three MoSi7 pentagonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.32–2.58 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to one Mn2+ and six Si3- atoms. The Mn–Mn bond length is 2.56 Å. There are a spread of Mn–Si bond distances ranging from 2.34–2.77 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to one Mn2+ and six Si3- atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.72 Å. In the sixth Mn2+ site, Mn2+ is bonded to six Si3- atoms to form distorted MnSi6 pentagonal pyramids that share corners with three equivalent MoSi7 pentagonal bipyramids, corners with three MnSi6 pentagonal pyramids, edges with three equivalent MoSi7 pentagonal bipyramids, an edgeedge with one MnSi6 pentagonal pyramid, and faces with two equivalent MoSi7 pentagonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.32–2.58 Å. There are seven inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to three Mo+2.67+, four Mn2+, and two equivalent Si3- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si3- site, Si3- is bonded in a 8-coordinate geometry to two Mo+2.67+ and six Mn2+ atoms. In the third Si3- site, Si3- is bonded in a 8-coordinate geometry to two Mo+2.67+ and six Mn2+ atoms. In the fourth Si3- site, Si3- is bonded in a 9-coordinate geometry to two equivalent Mo+2.67+ and seven Mn2+ atoms. In the fifth Si3- site, Si3- is bonded in a 9-coordinate geometry to four Mo+2.67+ and five Mn2+ atoms. In the sixth Si3- site, Si3- is bonded in a 10-coordinate geometry to two Mo+2.67+ and eight Mn2+ atoms. In the seventh Si3- site, Si3- is bonded in a 9-coordinate geometry to three Mo+2.67+ and six Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molybdenum and Tungsten isotope compositions of UO 2 fuel pellets: Implications for isotopically enriched taggants

The addition of isotopically enriched taggants to material at the front end of the nuclear fuel cycle could be a powerful tool used to assist law enforcement authorities should material outside of regulatory control be found. Two potential candidates for this purpose are molybdenum (Mo) and tungsten (W) as both elements have five or more stable isotopes and are trace elements contained within nuclear fuel. So there is a concern that Mo and W could undergo isotope fractionation during processes like uranium enrichment and to date, it is unknown if nuclear fuels have natural Mo and W isotope compositions. If Mo and W isotopic variability is present in nuclear fuels, this would hinder the use of these elements as isotopic taggants because it would be difficult to discern the original taggant isotope composition with high confidence. Therefore, a set of 16 low enriched uranium (LEU) fuel pellets from US commercial producers was analyzed using multi collector-inductively coupled plasma mass spectrometry (MC-ICPMS) to determine Mo and W isotope compositions (i.e., 94 Mo/ 92 Mo, 95 Mo/ 92 Mo, 96 Mo/ 92 Mo, 97 Mo/ 92 Mo, 98 Mo/ 92 Mo, 183 W/ 182 W, 184 W/ 182 W, and 186 W/ 182 W). Relative to terrestrial standards, LEU fuel pellets have variable Mo and W isotope compositions, thereby complicating the use of these elements as isotopically enriched taggants. As such, this work demonstrates that the isotope composition of any potential taggant must be well characterized in the base nuclear fuel prior to any taggant addition. Furthermore, these results suggest that Mo and W are not ideal candidates for isotopically enriched taggants.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on Mo3P by Materials Project

Mo3P crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to twelve Mo and two equivalent P atoms. There are a spread of Mo–Mo bond distances ranging from 2.58–3.16 Å. Both Mo–P bond lengths are 2.52 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to two equivalent Mo and four equivalent P atoms. All Mo–P bond lengths are 2.50 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to five equivalent Mo and two equivalent P atoms. Both Mo–P bond lengths are 2.45 Å. P is bonded in a 8-coordinate geometry to eight Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(MoS2)2 by Materials Project

VMo2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share a cornercorner with one VS6 octahedra, corners with three MoS6 octahedra, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–88°. There are a spread of V–S bond distances ranging from 2.32–2.44 Å. In the second V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, and edges with two MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the third V4+ site, V4+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, edges with two MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of V–S bond distances ranging from 2.30–2.38 Å. In the fourth V4+ site, V4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.27–2.77 Å. In the fifth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two VS5 trigonal bipyramids, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one MoS6 octahedra, edges with two MoS5 square pyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of V–S bond distances ranging from 2.38–2.68 Å. In the sixth V4+ site, V4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.80 Å. In the seventh V4+ site, V4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.84 Å. In the eighth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent MoS6 octahedra, a cornercorner with one MoS5 square pyramid, a cornercorner with one MoS5 trigonal bipyramid, edges with three MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of V–S bond distances ranging from 2.30–2.57 Å. There are sixteen inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, a cornercorner with one MoS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one MoS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Mo–S bond distances ranging from 2.33–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two equivalent VS5 trigonal bipyramids, edges with two MoS6 octahedra, and edges with two MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Mo–S bond distances ranging from 2.29–2.59 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, and edges with three MoS6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Mo–S bond distances ranging from 2.31–2.58 Å. In the fourth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with three MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 31–77°. There are a spread of Mo–S bond distances ranging from 2.33–2.52 Å. In the fifth Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with three MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two MoS5 square pyramids, corners with two equivalent VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, an edgeedge with one MoS5 trigonal bipyramid, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Mo–S bond distances ranging from 2.34–2.52 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.99 Å. In the seventh Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one MoS6 octahedra, corners with two equivalent MoS5 square pyramids, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of Mo–S bond distances ranging from 2.34–2.62 Å. In the eighth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.85 Å. In the ninth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, edges with three MoS6 octahedra, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mo–S bond distances ranging from 2.36–2.64 Å. In the tenth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.93 Å. In the eleventh Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, edges with two MoS6 octahedra, and an edgeedge with one MoS5 trigonal bipyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.67 Å. In the twelfth Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share a cornercorner with one MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, an edgeedge with one VS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the thirteenth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS6 octahedra, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and edges with two MoS5 square pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–S bond distances ranging from 2.37–2.70 Å. In the fourteenth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share corners with two MoS6 octahedra, corners with two equivalent MoS5 square pyramids, an edgeedge with one VS6 octahedra, edges with two MoS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Mo–S bond distances ranging from 2.38–2.72 Å. In the fifteenth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.32–2.93 Å. In the sixteenth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and edges with two MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.68 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and three Mo2+ atoms. In the third S2- site, S2- is bonded to one V4+ and three Mo2+ atoms to form distorted edge-sharing SVMo3 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth S2- site, S2- is bonded to four Mo2+ atoms to form distorted edge-sharing SMo4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V4+ and two Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three V4+ and three Mo2+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to one V4+ and three Mo2+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two V4+ and two Mo2+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted see-saw-like geometry to two V4+ and two Mo2+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-sixth S2- site, S2- is bonded to two V4+ and three Mo2+ atoms to form distorted edge-sharing SV2Mo3 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and three Mo2+ atoms. In the twenty-eighth S2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr22Ni50Mo3 by Materials Project

Mo3Cr22Ni50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.54 Å) and one longer (2.56 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.52–2.56 Å. In the second Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.56 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.56 Å. In the third Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are one shorter (2.50 Å) and one longer (2.56 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.56 Å. There are twenty-two inequivalent Cr sites. In the first Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.57 Å. In the second Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with twelve CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.49–2.52 Å. In the third Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.52 Å. In the fourth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.50 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.53 Å. In the fifth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.48–2.53 Å. In the sixth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.52 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.53 Å. In the seventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.46–2.53 Å. In the eighth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.46–2.53 Å. In the ninth Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.53 Å. In the tenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.52 Å. In the eleventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.46–2.52 Å. In the twelfth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with twelve CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.51 Å. In the thirteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.52 Å. In the fourteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with twelve CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.47–2.52 Å. In the fifteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.53 Å. In the sixteenth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with three MoCr2Ni10 cuboctahedra, edges with nine CrCr2Ni10 cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.48–2.58 Å. In the seventeenth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.46 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.58 Å. In the eighteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with two MoCr2Ni10 cuboctahedra, edges with ten CrCrNi10Mo cuboctahedra, edges with twelve NiCr5Ni7 cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.50 Å) Cr–Cr bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.52 Å. In the nineteenth Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, an edgeedge with one MoCr2Ni10 cuboctahedra, edges with eleven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr4Ni7Mo cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.52 Å. In the twentieth Cr site, Cr is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoO2 by Materials Project

MoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.27 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.93–2.25 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.28 Å. In the fourth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.93 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the sixth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the seventh Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mo–O bond distances ranging from 1.80–1.93 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the ninth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the tenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mo–O bond distances ranging from 1.89–2.01 Å. In the eleventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. In the twelfth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.25 Å. In the thirteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.88–2.24 Å. In the fourteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.95 Å. In the fifteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.24 Å. In the sixteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Mo–O bond distances ranging from 1.95–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga40CuMo8 by Materials Project

Mo8CuGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to one Cu and nine Ga atoms. The Mo–Cu bond length is 3.02 Å. There are a spread of Mo–Ga bond distances ranging from 2.59–2.70 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.70 Å. Cu is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. All Cu–Ga bond lengths are 2.75 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.78 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Cu, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Ga5Mo)8 by Materials Project

Pr(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to two equivalent Mo and twelve Ga atoms. Both Pr–Mo bond lengths are 3.26 Å. There are six shorter (3.08 Å) and six longer (3.73 Å) Pr–Ga bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Pr and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.61–2.65 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.57–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.91 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to one Pr, two equivalent Mo, and two equivalent Ga atoms. There are one shorter (2.77 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.68 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.75 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Pr, two Mo, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl5O by Materials Project

MoOCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four MoOCl4 clusters, and four MoOCl5 clusters. In each MoOCl4 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.29–2.36 Å. O is bonded in a single-bond geometry to one Mo atom. There are four 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. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In each MoOCl5 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.37 Å. O is bonded in a single-bond geometry to one Mo atom. There are five 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 Cl atom. The Cl–Cl bond length is 2.46 Å. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Mo and one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Ga5Mo)8 by Materials Project

Y(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Y–Mo bond lengths are 3.15 Å. All Y–Ga bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Y and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.66 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. There are one shorter (2.74 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.76 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Y, two Mo, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(Ga5Mo)8 by Materials Project

Sc(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Sc–Mo bond lengths are 3.07 Å. All Sc–Ga bond lengths are 2.88 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Sc and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.68 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.03 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.79 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.79 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Sc, two Mo, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Mo4O11 by Materials Project

Gd4Mo4O11 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share edges with two equivalent GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Gd–O bond distances ranging from 2.30–2.50 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share edges with three GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.44 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.65 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.73 Å. There are three inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five O2- atoms to form MoO5 square pyramids that share edges with two GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.13 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) Mo–O bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Mo+2.50+ atom to form distorted OGd3Mo tetrahedra that share corners with seven OGd3Mo tetrahedra, corners with two equivalent OGd3Mo2 trigonal bipyramids, corners with three OGdMo3 trigonal pyramids, edges with two OGd3Mo tetrahedra, and an edgeedge with one OGd3Mo2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Gd3+ and three Mo+2.50+ atoms to form OGdMo3 trigonal pyramids that share corners with six OGd3Mo tetrahedra, a cornercorner with one OGdMo3 trigonal pyramid, edges with two equivalent OGd3Mo2 trigonal bipyramids, and an edgeedge with one OGdMo3 trigonal pyramid. In the third O2- site, O2- is bonded to one Gd3+ and three Mo+2.50+ atoms to form OGdMo3 trigonal pyramids that share corners with six OGd3Mo tetrahedra, a cornercorner with one OGdMo3 trigonal pyramid, edges with two equivalent OGd3Mo2 trigonal bipyramids, and an edgeedge with one OGdMo3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Gd3+ and two Mo+2.50+ atoms to form distorted OGd3Mo2 trigonal bipyramids that share corners with eight OGd3Mo tetrahedra, edges with two OGd3Mo tetrahedra, an edgeedge with one OGd3Mo2 trigonal bipyramid, edges with two OGdMo3 trigonal pyramids, and a faceface with one OGd3Mo2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with eight OGd3Mo tetrahedra, corners with four equivalent OGd3Mo2 trigonal bipyramids, corners with two equivalent OGdMo3 trigonal pyramids, and edges with four OGd4 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Gd3+ and three Mo+2.50+ atoms. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd3Mo tetrahedra, corners with four equivalent OGd3Mo2 trigonal bipyramids, corners with two OGdMo3 trigonal pyramids, edges with four OGd4 tetrahedra, and an edgeedge with one OGd3Mo2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Gd3+ and three Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMo2O11 by Materials Project

ThMo2O9O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one ThMo2O9 framework. In the ThMo2O9 framework, Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.79 Å) and one longer (1.82 Å) Mo–O bond length. In the second Mo site, Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. 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 2-coordinate geometry to one Th and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the eighth O site, O is bonded in a linear geometry to one Th and one Mo atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo2O15 by Materials Project

K2Mo2O15 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 to six O atoms to form distorted KO6 octahedra that share corners with two equivalent MoO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–2.96 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.63–3.33 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 1.75–2.01 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Mo–O bond distances ranging from 1.75–2.12 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a distorted water-like geometry to two equivalent K and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.33 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one O atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Mo and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga40AgMo8 by Materials Project

Mo8AgGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to one Ag and nine Ga atoms. The Mo–Ag bond length is 3.05 Å. There are a spread of Mo–Ga bond distances ranging from 2.61–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.71 Å. Ag is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. All Ag–Ga bond lengths are 2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.98 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.88 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.77 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Ag, and five Ga atoms.

36 MATERIALS SCIENCE↗