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DOE OSTI2020

Materials Data on Co(MoO6)3 by Materials Project

(MoO4)3CoO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four cobalt;hexahydrate molecules and two MoO4 ribbons oriented in the (1, 0, 0) direction. In each MoO4 ribbon, there are three 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 1.69–2.45 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.50 Å. In the third 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 1.70–2.47 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mo and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a 3-coordinate geometry to three Mo atoms. 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 distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mo and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMo4O15 by Materials Project

Mo4CoO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 a cornercorner with one MoO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mo–O bond distances ranging from 1.78–2.20 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 1.79–2.23 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is two shorter (1.87 Å) and four longer (1.89 Å) Co–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Co atom. In the second O site, O is bonded in a linear geometry to one Mo and one Co atom. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a linear geometry to one Mo and one Co atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MoO5 by Materials Project

Ca2MoO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.84–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMoO4 by Materials Project

CoMoO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent CoO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–O bond distances ranging from 1.82–2.16 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Co–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20FeCo9(MoO6)10 by Materials Project

Sr20FeCo9(MoO6)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.06 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.06 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.05 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.03 Å. There are five inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.99 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 2.05–2.10 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.11 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Fe atom. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the sixteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the nineteenth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O site, O is bonded to four Sr, one Mo, and one Co atom to form a mixture of distorted edge and corner-sharing OSr4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twenty-first O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-seventh O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-eighth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom. In the thirtieth O site, O is bonded in a 6-coordinate geometry to four Sr, one Mo, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4MnMo8O47 by Materials Project

Na4Mo8MnO43(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two oxygen molecules and one Na4Mo8MnO43 framework. In the Na4Mo8MnO43 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na site, Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.72–2.21 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 1.74–2.40 Å. In the third 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 1.73–2.40 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. Mn is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.71 Å) and two longer (1.95 Å) Mn–O bond length. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and 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 two Mo atoms. In the third O site, O is bonded in a linear geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo 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 3-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a linear geometry to one Mo and one Mn atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Mo atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na and one Mo atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Mo and one O atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Na atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Na and one Mn atom.

36 MATERIALS SCIENCE↗