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DOE OSTI2020

Materials Data on Nd2Fe20Mo4N by Materials Project

Nd2Mo4Fe20N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.12–3.32 Å. Both Nd–N bond lengths are 2.40 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.08–3.29 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.43 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.95 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.95 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.69 Å. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.70 Å. The Fe–N bond length is 1.92 Å. In the fifth Fe site, Fe is bonded to two Nd, two Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, a cornercorner with one NNd2Fe4 octahedra, edges with four FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and a faceface with one NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.67 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNd2Fe8Mo2 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. The Fe–Fe bond length is 2.40 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight FeNd2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlMo by Materials Project

ZrMoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mo, and seven Al atoms. There are a spread of Zr–Zr bond distances ranging from 3.26–3.31 Å. There are a spread of Zr–Mo bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–Al bond distances ranging from 3.09–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mo, and five Al atoms. There are one shorter (3.29 Å) and one longer (3.30 Å) Zr–Zr bond lengths. There are a spread of Zr–Mo bond distances ranging from 3.09–3.17 Å. There are a spread of Zr–Al bond distances ranging from 3.06–3.18 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mo, and five Al atoms. There are two shorter (3.26 Å) and one longer (3.30 Å) Zr–Zr bond lengths. There are a spread of Zr–Mo bond distances ranging from 3.09–3.17 Å. There are a spread of Zr–Al bond distances ranging from 3.06–3.18 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mo, and seven Al atoms. The Zr–Zr bond length is 3.31 Å. There are a spread of Zr–Mo bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–Al bond distances ranging from 3.09–3.18 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six Zr and six Al atoms to form distorted MoZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Mo4 cuboctahedra, corners with fourteen MoZr6Al6 cuboctahedra, edges with six MoZr6Al6 cuboctahedra, faces with four equivalent MoZr6Al2Mo4 cuboctahedra, and faces with fourteen AlZr6Al2Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.70 Å. In the second Mo site, Mo is bonded to six Zr, four Mo, and two equivalent Al atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with eight MoZr6Al6 cuboctahedra, corners with ten AlZr6Al2Mo4 cuboctahedra, edges with two equivalent MoZr6Al2Mo4 cuboctahedra, edges with four equivalent AlZr6Al4Mo2 cuboctahedra, faces with eight AlZr6Al2Mo4 cuboctahedra, and faces with ten MoZr6Al6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.59–2.72 Å. Both Mo–Al bond lengths are 2.72 Å. In the third Mo site, Mo is bonded to six Zr, four equivalent Mo, and two equivalent Al atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with six MoZr6Al6 cuboctahedra, corners with twelve AlZr6Al2Mo4 cuboctahedra, edges with six MoZr6Al6 cuboctahedra, faces with eight equivalent MoZr6Al2Mo4 cuboctahedra, and faces with ten AlZr6Al2Mo4 cuboctahedra. Both Mo–Al bond lengths are 2.74 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Mo, and two equivalent Al atoms to form distorted AlZr6Al2Mo4 cuboctahedra that share corners with four equivalent AlZr6Al4Mo2 cuboctahedra, corners with eight MoZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Mo4 cuboctahedra, faces with eight AlZr6Al2Mo4 cuboctahedra, and faces with twelve MoZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Zr, two equivalent Mo, and four Al atoms to form distorted AlZr6Al4Mo2 cuboctahedra that share corners with eight AlZr6Al2Mo4 cuboctahedra, corners with ten MoZr6Al2Mo4 cuboctahedra, edges with two equivalent AlZr6Al4Mo2 cuboctahedra, edges with four equivalent MoZr6Al2Mo4 cuboctahedra, faces with eight MoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Mo4 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.70 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Mo27Se31 by Materials Project

Rb5Mo27Se31 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.98 Å. There are five inequivalent Mo+2.11+ sites. In the first Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. In the second Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the third Mo+2.11+ site, Mo+2.11+ 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 2.55–2.71 Å. In the fourth Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fifth Mo+2.11+ site, Mo+2.11+ 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 2.54–2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMo3Se7I6 by Materials Project

Mo3TeSe7I6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo3TeSe7I6 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two I1- atoms to form distorted MoSe5I2 pentagonal bipyramids that share an edgeedge with one MoSe5I2 pentagonal bipyramid, a faceface with one MoSe5I2 pentagonal bipyramid, and a faceface with one MoSe5I pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.63 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Mo–I bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one I1- atom to form distorted face-sharing MoSe5I pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. The Mo–I bond length is 2.91 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two I1- atoms to form distorted MoSe5I2 pentagonal bipyramids that share an edgeedge with one MoSe5I2 pentagonal bipyramid, a faceface with one MoSe5I2 pentagonal bipyramid, and a faceface with one MoSe5I pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. There are one shorter (2.85 Å) and one longer (2.93 Å) Mo–I bond lengths. Te4+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.08 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms. In the third Se2- site, Se2- is bonded in a 11-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 4.00 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 3.13 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 3.15 Å. In the sixth Se2- site, Se2- is bonded in a 11-coordinate geometry to two Mo+5.33+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one I1- atom. The Se–I bond length is 3.14 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to four Se2- atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo3Se7Br10 by Materials Project

Mo3Te2Se7Br10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one Br1- atom to form distorted face-sharing MoSe5Br pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.48–2.65 Å. The Mo–Br bond length is 2.69 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.73 Å) Mo–Br bond lengths. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.74 Å) Mo–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.53–2.88 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.57–2.99 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to two Mo+5.33+ and one Br1- atom. The Se–Br bond length is 3.27 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two Mo+5.33+, one Se2-, and four Br1- atoms. The Se–Se bond length is 2.34 Å. There are a spread of Se–Br bond distances ranging from 3.10–3.96 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Mo+5.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Se bond length is 2.34 Å. The Se–Br bond length is 3.18 Å. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Br bond length is 3.58 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one Se2- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Te4+ and three Se2- atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4Mo6CN by Materials Project

Mo6Ni4CN crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni, one C, and one N atom. There are a spread of Mo–Ni bond distances ranging from 2.73–2.85 Å. The Mo–C bond length is 2.10 Å. The Mo–N bond length is 2.11 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni, one C, and one N atom. There are a spread of Mo–Ni bond distances ranging from 2.73–2.84 Å. The Mo–C bond length is 2.09 Å. The Mo–N bond length is 2.10 Å. In the third Mo site, Mo is bonded in a bent 150 degrees geometry to six Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.75–2.84 Å. Both Mo–N bond lengths are 2.09 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Ni and two equivalent C atoms. There are a spread of Mo–Ni bond distances ranging from 2.72–2.84 Å. Both Mo–C bond lengths are 2.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Mo and three Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen NiNi3Mo9 cuboctahedra, an edgeedge with one CMo6 octahedra, edges with two equivalent NMo6 octahedra, faces with ten NiNi3Mo9 cuboctahedra, faces with two equivalent CMo6 octahedra, and faces with two equivalent NMo6 octahedra. There are two shorter (2.48 Å) and one longer (2.49 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to nine Mo and three Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen NiNi3Mo9 cuboctahedra, an edgeedge with one NMo6 octahedra, edges with two equivalent CMo6 octahedra, faces with ten NiNi3Mo9 cuboctahedra, faces with two equivalent CMo6 octahedra, and faces with two equivalent NMo6 octahedra. The Ni–Ni bond length is 2.48 Å. C is bonded to six Mo atoms to form distorted CMo6 octahedra that share corners with two equivalent CMo6 octahedra, corners with four equivalent NMo6 octahedra, edges with six NiNi3Mo9 cuboctahedra, and faces with eight NiNi3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–26°. N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with two equivalent NMo6 octahedra, corners with four equivalent CMo6 octahedra, edges with six NiNi3Mo9 cuboctahedra, and faces with eight NiNi3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(TeMo)6 by Materials Project

AgMo6Te6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one AgMo6Te6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the second Mo site, Mo is bonded in a 11-coordinate geometry to six Mo, one Ag, and four Te atoms. There are one shorter (2.66 Å) and two longer (2.78 Å) Mo–Mo bond lengths. The Mo–Ag bond length is 3.26 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.80–2.87 Å. Ag is bonded in a 8-coordinate geometry to two equivalent Mo and six Te atoms. There are two shorter (2.90 Å) and four longer (3.13 Å) Ag–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to four Mo and two equivalent Ag atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to four Mo and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5(Mo6S7)4 by Materials Project

K5(Mo6S7)4 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four S2- atoms to form distorted KS4 tetrahedra that share corners with three equivalent MoS5 square pyramids. There are one shorter (2.95 Å) and three longer (3.05 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.35 Å) and three longer (3.64 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.46 Å. There are four inequivalent Mo+2.12+ sites. In the first Mo+2.12+ site, Mo+2.12+ is bonded to five S2- atoms to form MoS5 square pyramids that share a cornercorner with one KS4 tetrahedra, corners with four equivalent MoS5 trigonal bipyramids, edges with two equivalent MoS5 square pyramids, and edges with two equivalent MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the second Mo+2.12+ site, Mo+2.12+ is bonded in a 5-coordinate geometry to one Mo+2.12+ and four S2- atoms. The Mo–Mo bond length is 2.21 Å. There are a spread of Mo–S bond distances ranging from 2.38–2.62 Å. In the third Mo+2.12+ site, Mo+2.12+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.54 Å. In the fourth Mo+2.12+ site, Mo+2.12+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Mo+2.12+ atoms. In the third S2- site, S2- is bonded in a trigonal pyramidal geometry to one K1+ and three equivalent Mo+2.12+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe4(MoO4)6 by Materials Project

Fe4Zn3(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There is one shorter (1.78 Å) and three longer (1.91 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five FeO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.20 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.30 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.10 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.33+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Fe+2.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Fe+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Te(Mo3O22)2 by Materials Project

Sm2Te(Mo3O20)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Sm2Te(Mo3O20)2 sheet oriented in the (0, 0, 1) direction. In the Sm2Te(Mo3O20)2 sheet, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.79 Å. There are three inequivalent Mo sites. In the first 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 1.72–2.51 Å. In the second 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. 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 1.73–2.47 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.11 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Mo, one Te, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to two 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 bent 150 degrees geometry to one Sm and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a linear geometry to one Sm and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. 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 single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted L-shaped geometry to one Sm and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sm and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.34 Å) O–O bond length. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sm and one O atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGaMo6(H19O20)2 by Materials Project

Mo6CrGa(H11O16)2(H2O)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight water molecules and one Mo6CrGa(H11O16)2 sheet oriented in the (0, -1, 1) direction. In the Mo6CrGa(H11O16)2 sheet, 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 1.73–2.36 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 1.74–2.35 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 1.73–2.36 Å. Cr is bonded in an octahedral geometry to six O atoms. There are two shorter (2.00 Å) and four longer (2.01 Å) Cr–O bond lengths. Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.95–2.00 Å. There are eleven inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.54 Å) H–O bond length. In the tenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ga and two H atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Mo and one H atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one H 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 single-bond geometry to one Mo atom. 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 trigonal planar geometry to one Ga and two H atoms. In the tenth O site, O is bonded in a single-bond geometry to one Mo 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 trigonal non-coplanar geometry to three H atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ga and two H atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Cr, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCo(Mo3O20)2 by Materials Project

Co(MoO4)6GaO12(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules, one Co(MoO4)6 cluster, and one GaO12 cluster. In the Co(MoO4)6 cluster, there are three inequivalent Mo sites. In the first 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 1.73–2.68 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 1.72–2.50 Å. In the third 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 1.72–2.54 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. 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 single-bond geometry to one Mo 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 distorted single-bond geometry to two Mo and one Co 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 single-bond geometry to one Mo atom. 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 single-bond geometry to two Mo and one Co atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. 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 single-bond geometry to one Mo atom. In the GaO12 cluster, Ga is bonded in a distorted linear geometry to six O atoms. There are two shorter (1.73 Å) and four longer (2.55 Å) Ga–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one Ga atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GeMo3O19 by Materials Project

Na3Mo3GeO19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. 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 1.75–2.56 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 1.76–2.33 Å. In the third 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 1.73–2.17 Å. Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. 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 1-coordinate geometry to two Na and one Mo atom. 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 1-coordinate geometry to one Na, one Mo, and one Ge atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the seventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Mo atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Mo atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Mo and one Ge atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Ge atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the sixteenth 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 seventeenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mo9P(H5O17)2 by Materials Project

(Na3Mo9PH3O34)2(H2)7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six hydrogen molecules, two H2 clusters, and one Na3Mo9PH3O34 framework. In each H2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 1.07 Å. In the second H1+ site, H1+ is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the Na3Mo9PH3O34 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. There are three inequivalent Mo+5.56+ sites. In the first Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.46 Å. In the second Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.48 Å. In the third Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.56+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.56+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.56+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Mo+5.56+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Mo+5.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.56+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Te(Mo3O23)2 by Materials Project

Yb2Te(Mo3O19)2(O2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Yb2Te(Mo3O19)2 sheet oriented in the (1, 0, 0) direction. In the Yb2Te(Mo3O19)2 sheet, Yb is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.62 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 1.71–2.22 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 1.72–2.31 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–2.14 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo, one Te, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Te atom. 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 bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two Mo and one O atom. The O–O bond length is 1.33 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 bent 150 degrees geometry to one Yb and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo 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 single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cr(Mo3O16)2 by Materials Project

Na3Cr(Mo3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.70 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–3.00 Å. There are three inequivalent Mo sites. In the first 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 1.73–2.41 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 1.74–2.49 Å. In the third 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 1.71–2.18 Å. Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 1.75–1.98 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Cr atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Mo and one Cr atom. 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 bent 120 degrees geometry to two Mo atoms. 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 single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a distorted linear geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one Mo atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na and one Mo atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth 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 fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3V(MoO7)3 by Materials Project

Na3V(MoO7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.24–2.54 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. V is bonded in a tetrahedral geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.74–2.40 Å. There are three inequivalent Mo sites. In the first 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 1.74–2.52 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.93 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 1.74–2.45 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the third O site, O is bonded in a bent 120 degrees geometry to two 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 single-bond geometry to one V and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Na, one V, and two Mo atoms. 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 bent 120 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one V and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.22 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.33 Å) O–O bond length. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Na and one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Te(Mo3O23)2 by Materials Project

Nd2Te(MoO7)6(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules and one Nd2Te(MoO7)6 ribbon oriented in the (-1, 1, 0) direction. In the Nd2Te(MoO7)6 ribbon, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.20–2.78 Å. 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 1.73–2.50 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 1.71–2.51 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 1.72–2.40 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a linear geometry to one Nd and one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the eighth 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 ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Mo atom.

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