Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mo”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(Ga5Mo)8 by Materials Project

La(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both La–Mo bond lengths are 3.25 Å. All La–Ga bond lengths are 3.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one La 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 distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.57–2.71 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 (2.78 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 2.70 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 (2.94 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one La, two Mo, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo2O15 by Materials Project

K2Mo2O15 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2Mo2O15 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K sites. In the first 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 2.75–3.12 Å. In the second K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.65–3.23 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 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. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K and one Mo atom. In the second 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 third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth 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 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 water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two Mo atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga40Mo8Au by Materials Project

Mo8AuGa40 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 10-coordinate geometry to one Au and nine Ga atoms. The Mo–Au bond length is 3.04 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 2.56–2.71 Å. Au is bonded in a distorted octahedral geometry to two equivalent Mo and six equivalent Ga atoms. All Au–Ga bond lengths are 2.78 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 two equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Au, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo3(As2O11)2 by Materials Project

Rb2Mo3(As2O11)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.37 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.27 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one As atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9BMo4 by Materials Project

BHf9Mo4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one B atom. There are a spread of Hf–Mo bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.54 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Hf–Mo bond lengths are 2.86 Å. The Hf–B bond length is 3.07 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15S19 by Materials Project

Mo15S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.63 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Mo9S11 by Materials Project

Mo9Tl2S11 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.62 Å. In the third Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.94–3.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo15S19 by Materials Project

K2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.79 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.64 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.41 Å) and two longer (2.48 Å) Mo–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and three equivalent Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo15S19 by Materials Project

Cs2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.31–3.80 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.65 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.47 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.40 Å) and two longer (2.48 Å) Mo–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and four Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo15S19 by Materials Project

Rb2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.68 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to four S2- atoms to form MoS4 trigonal pyramids that share corners with three equivalent MoS6 octahedra, corners with two equivalent MoS5 square pyramids, corners with three equivalent MoS4 trigonal pyramids, an edgeedge with one MoS5 square pyramid, and a faceface with one MoS5 square pyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Mo–S bond distances ranging from 2.29–2.43 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one MoS6 octahedra, corners with two equivalent MoS4 trigonal pyramids, edges with four equivalent MoS5 square pyramids, an edgeedge with one MoS4 trigonal pyramid, and a faceface with one MoS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–S bond distances ranging from 2.41–2.75 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with two equivalent MoS5 square pyramids, corners with six equivalent MoS4 trigonal pyramids, and faces with two equivalent MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to six Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Se19 by Materials Project

Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Se19 by Materials Project

Mo15Se19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.61 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9CoMo4 by Materials Project

Hf9Mo4Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Co atom. There are a spread of Hf–Mo bond distances ranging from 2.92–3.09 Å. The Hf–Co bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Hf–Mo bond lengths are 2.89 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.91 Å. Co is bonded in a 6-coordinate geometry to six equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9Mo4As by Materials Project

Hf9Mo4As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Mo and one As atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.12 Å. The Hf–As bond length is 2.74 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one As atom. Both Hf–Mo bond lengths are 2.92 Å. The Hf–As bond length is 3.10 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.87 Å. As is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(MoO5)2 by Materials Project

Fe(MoO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(MoO5)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.31 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.48 Å. Fe is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.47 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. In the third O site, O is bonded in a linear geometry to one Mo and one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaCr2(MoO6)2 by Materials Project

Sr3LaCr2(MoO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.08 Å. There are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mo–O bond distances ranging from 1.99–2.03 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Mo–O bond distances ranging from 2.04–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mo+4.50+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLiGd2(MoO4)4 by Materials Project

LiBaGd2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.11 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.53 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Gd3+, and one Mo+5.75+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Gd3+, and one Mo+5.75+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMo2O9 by Materials Project

ThMo2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.51 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Th and one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear 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 distorted bent 150 degrees geometry to one Th and one Mo atom. In the sixth O site, O is bonded in a distorted bent 150 degrees 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 distorted bent 150 degrees geometry to one Th and one Mo atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom.

36 MATERIALS SCIENCE↗