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DOE OSTI2020

Materials Data on ZrTiMo4 by Materials Project

ZrTiMo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Mo atoms. All Zr–Ti bond lengths are 3.26 Å. All Zr–Mo bond lengths are 3.13 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Mo atoms. All Ti–Mo bond lengths are 3.12 Å. Mo is bonded to three equivalent Zr, three equivalent Ti, and six equivalent Mo atoms to form a mixture of edge, face, and corner-sharing MoZr3Ti3Mo6 cuboctahedra. There are three shorter (2.66 Å) and three longer (2.67 Å) Mo–Mo bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnMo3 by Materials Project

Mo3Mn crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two Mo3Mn clusters. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a single-bond geometry to one Mn atom. The Mo–Mn bond length is 2.34 Å. In the second Mo site, Mo is bonded in a single-bond geometry to one Mn atom. The Mo–Mn bond length is 2.34 Å. Mn is bonded in a distorted trigonal planar geometry to three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12Mo4S11Cl4O5 by Materials Project

K12Mo4S11O5Cl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to three S2-, two O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.40–3.49 Å. There are one shorter (2.81 Å) and one longer (3.42 Å) K–O bond lengths. There are one shorter (3.18 Å) and one longer (3.21 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.29–3.79 Å. The K–O bond length is 2.90 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) K–Cl bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to five S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.32–3.79 Å. The K–O bond length is 2.87 Å. There are one shorter (3.18 Å) and one longer (3.22 Å) K–Cl bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.31–3.44 Å. The K–O bond length is 2.87 Å. There are one shorter (3.18 Å) and one longer (3.20 Å) K–Cl bond lengths. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.21–3.46 Å. The K–O bond length is 2.93 Å. There are one shorter (3.22 Å) and one longer (3.24 Å) K–Cl bond lengths. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.24–3.47 Å. The K–O bond length is 2.90 Å. Both K–Cl bond lengths are 3.23 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to three S2-, two O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.40–3.51 Å. There are one shorter (2.84 Å) and one longer (3.30 Å) K–O bond lengths. Both K–Cl bond lengths are 3.22 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.23–3.42 Å. The K–O bond length is 2.89 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) K–Cl bond lengths. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.34–3.41 Å. The K–O bond length is 2.78 Å. There are one shorter (3.13 Å) and one longer (3.27 Å) K–Cl bond lengths. In the tenth K1+ site, K1+ is bonded to four S2-, one O2-, and two equivalent Cl1- atoms to form distorted KS4Cl2O pentagonal bipyramids that share corners with four KS4Cl2O pentagonal bipyramids, corners with three MoS3O tetrahedra, and an edgeedge with one MoS3O tetrahedra. There are a spread of K–S bond distances ranging from 3.32–3.42 Å. The K–O bond length is 2.79 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) K–Cl bond lengths. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.34–3.41 Å. The K–O bond length is 2.78 Å. There are one shorter (3.12 Å) and one longer (3.27 Å) K–Cl bond lengths. In the twelfth K1+ site, K1+ is bonded to four S2-, one O2-, and two equivalent Cl1- atoms to form distorted KS4Cl2O pentagonal bipyramids that share corners with four KS4Cl2O pentagonal bipyramids, corners with three MoS3O tetrahedra, and an edgeedge with one MoS2O2 tetrahedra. There are a spread of K–S bond distances ranging from 3.34–3.42 Å. The K–O bond length is 2.78 Å. There are one shorter (3.13 Å) and one longer (3.27 Å) K–Cl bond lengths. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share corners with two KS4Cl2O pentagonal bipyramids. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the second Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share a cornercorner with one KS4Cl2O pentagonal bipyramid and an edgeedge with one KS4Cl2O pentagonal bipyramid. There are two shorter (2.22 Å) and one longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the third Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share corners with two KS4Cl2O pentagonal bipyramids. There are two shorter (2.22 Å) and one longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the fourth Mo6+ site, Mo6+ is bonded to two S2- and two O2- atoms to form MoS2O2 tetrahedra that share a cornercorner with one KS4Cl2O pentagonal bipyramid and an edgeedge with one KS4Cl2O pentagonal bipyramid. Both Mo–S bond lengths are 2.25 Å. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. In the second Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. In the third Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. In the fourth Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMoI4O15 by Materials Project

LaMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.24 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.47 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one La and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8Cu7(MoO4)12 by Materials Project

Co8Cu7(MoO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There is two shorter (1.79 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.86 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.62 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.62 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.24 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.26 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.10–2.28 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu+1.14+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2SiMo3 by Materials Project

Hf2Mo3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are three shorter (3.08 Å) and six longer (3.10 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.11 Å. Mo is bonded to six equivalent Hf, four equivalent Mo, and two equivalent Si atoms to form distorted MoHf6Si2Mo4 cuboctahedra that share corners with four equivalent SiHf6Mo6 cuboctahedra, corners with fourteen equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent MoHf6Si2Mo4 cuboctahedra, faces with six equivalent SiHf6Mo6 cuboctahedra, and faces with twelve equivalent MoHf6Si2Mo4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.71 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.66 Å. Si is bonded to six equivalent Hf and six equivalent Mo atoms to form SiHf6Mo6 cuboctahedra that share corners with twelve equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent SiHf6Mo6 cuboctahedra, faces with two equivalent SiHf6Mo6 cuboctahedra, and faces with eighteen equivalent MoHf6Si2Mo4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2SiMo3 by Materials Project

Zr2Mo3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are six shorter (3.11 Å) and three longer (3.13 Å) Zr–Mo bond lengths. All Zr–Si bond lengths are 3.10 Å. Mo is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Si atoms to form MoZr6Si2Mo4 cuboctahedra that share corners with four equivalent SiZr6Mo6 cuboctahedra, corners with fourteen equivalent MoZr6Si2Mo4 cuboctahedra, edges with six equivalent MoZr6Si2Mo4 cuboctahedra, faces with six equivalent SiZr6Mo6 cuboctahedra, and faces with twelve equivalent MoZr6Si2Mo4 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.69 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.68 Å. Si is bonded to six equivalent Zr and six equivalent Mo atoms to form SiZr6Mo6 cuboctahedra that share corners with twelve equivalent MoZr6Si2Mo4 cuboctahedra, edges with six equivalent SiZr6Mo6 cuboctahedra, faces with two equivalent SiZr6Mo6 cuboctahedra, and faces with eighteen equivalent MoZr6Si2Mo4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMoI4O15 by Materials Project

NdMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.25 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.81 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.43 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Nd and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPd2Rh by Materials Project

MoRhPd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Rh, and three equivalent Pd atoms to form MoMo6Pd3Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.67 Å. All Mo–Pd bond lengths are 2.78 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd9Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Rh and nine Pd atoms to form PdPd9Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrMo by Materials Project

CrMoZr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Mo, and six equivalent Cr atoms. There are two shorter (3.20 Å) and two longer (3.22 Å) Zr–Zr bond lengths. There are four shorter (3.05 Å) and two longer (3.08 Å) Zr–Mo bond lengths. There are two shorter (3.04 Å) and four longer (3.10 Å) Zr–Cr bond lengths. Mo is bonded to six equivalent Zr, two equivalent Mo, and four equivalent Cr atoms to form distorted MoZr6Cr4Mo2 cuboctahedra that share corners with eight equivalent CrZr6Cr2Mo4 cuboctahedra, corners with ten equivalent MoZr6Cr4Mo2 cuboctahedra, edges with six equivalent MoZr6Cr4Mo2 cuboctahedra, faces with six equivalent MoZr6Cr4Mo2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2Mo4 cuboctahedra. Both Mo–Mo bond lengths are 2.66 Å. All Mo–Cr bond lengths are 2.62 Å. Cr is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Cr atoms to form distorted CrZr6Cr2Mo4 cuboctahedra that share corners with eight equivalent MoZr6Cr4Mo2 cuboctahedra, corners with ten equivalent CrZr6Cr2Mo4 cuboctahedra, edges with six equivalent CrZr6Cr2Mo4 cuboctahedra, faces with six equivalent CrZr6Cr2Mo4 cuboctahedra, and faces with twelve equivalent MoZr6Cr4Mo2 cuboctahedra. Both Cr–Cr bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Eu3(MoO4)8 by Materials Project

Li7Eu3(MoO4)8 is Zircon-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.68 Å. In the fifth Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.55 Å. There are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.50 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.52 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.52 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiNi3Mo2 by Materials Project

Mo2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 12-coordinate geometry to four equivalent Mo, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.81 Å) and three longer (2.90 Å) Mo–Mo bond lengths. There are three shorter (2.72 Å) and six longer (2.76 Å) Mo–Ni bond lengths. All Mo–Si bond lengths are 2.78 Å. Ni is bonded to six equivalent Mo, four equivalent Ni, and two equivalent Si atoms to form NiSi2Ni4Mo6 cuboctahedra that share corners with four equivalent SiNi6Mo6 cuboctahedra, corners with fourteen equivalent NiSi2Ni4Mo6 cuboctahedra, edges with six equivalent NiSi2Ni4Mo6 cuboctahedra, faces with six equivalent SiNi6Mo6 cuboctahedra, and faces with twelve equivalent NiSi2Ni4Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.41 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.34 Å. Si is bonded to six equivalent Mo and six equivalent Ni atoms to form SiNi6Mo6 cuboctahedra that share corners with twelve equivalent NiSi2Ni4Mo6 cuboctahedra, edges with six equivalent SiNi6Mo6 cuboctahedra, faces with two equivalent SiNi6Mo6 cuboctahedra, and faces with eighteen equivalent NiSi2Ni4Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdY3(Mo4O15)2 by Materials Project

NdY3(Mo4O15)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.45 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.41 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent NdO7 pentagonal bipyramids, and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid, corners with two equivalent YO7 pentagonal bipyramids, and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Li3La3(MoO4)8 by Materials Project

Li3Ba2La3(MoO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.50 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.44–2.68 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.37 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.59 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.60 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.82 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one La3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one La3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one La3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one La3+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one La3+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one La3+, and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2Mo3 by Materials Project

Mo3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mo–Si bond lengths are 2.58 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing MoSi6 pentagonal pyramids. There are two shorter (2.53 Å) and four longer (2.57 Å) Mo–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to eight Mo+2.67+ and one Si4- atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMoI4O15 by Materials Project

SmMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.49 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.23 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sm and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.57 Å) O–I bond lengths. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.83 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.41 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Sm and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZrMo4 by Materials Project

HfZrMo4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Mo atoms. All Hf–Zr bond lengths are 3.30 Å. All Hf–Mo bond lengths are 3.16 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Mo atoms. All Zr–Mo bond lengths are 3.16 Å. Mo is bonded to three equivalent Hf, three equivalent Zr, and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing MoHf3Zr3Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoO2F5 by Materials Project

K2MoO2F5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are one shorter (2.94 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.66–3.04 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.91–3.07 Å. Mo is bonded in an octahedral geometry to one O and five F atoms. The Mo–O bond length is 1.72 Å. There are a spread of Mo–F bond distances ranging from 1.99–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form distorted edge-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗