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DOE OSTI2020

Materials Data on Mo2P3O13 by Materials Project

Mo2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.11 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2(PO4)3 by Materials Project

Mo2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.10 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 PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.92–2.02 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Mo4C by Materials Project

Fe2Mo4C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Mo–Fe bond lengths are 2.44 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six Fe atoms. All Mo–Fe bond lengths are 2.44 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to four Fe and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (2.91 Å) Mo–Fe bond lengths. Both Mo–C bond lengths are 2.13 Å. In the fourth Mo site, Mo is bonded in a 2-coordinate geometry to four Fe and two C atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.92 Å. Both Mo–C bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo and three Fe atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo and three equivalent Fe atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Mo atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second C site, C is bonded to six equivalent Mo atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2P3O13 by Materials Project

Mo2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.25 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb4Mo4(PO4)12 by Materials Project

K3Nb4Mo4(PO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.46 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.95–2.19 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.96–2.16 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two MoO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two MoO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+3.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Mo+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Mo+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo2(P2O7)2 by Materials Project

NaMo2P4O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.97 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.08 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2P3O14 by Materials Project

Mo2P3O14 crystallizes in the triclinic P1 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 MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.15 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.21 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form distorted PO4 tetrahedra that share corners with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P 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 single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Mo2O3)4 by Materials Project

K(Mo2O3)4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.09–3.20 Å. There are four inequivalent Mo+2.88+ sites. In the first Mo+2.88+ site, Mo+2.88+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO5 square pyramids and corners with two equivalent MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.05 Å. In the second Mo+2.88+ site, Mo+2.88+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO5 square pyramids and corners with two equivalent MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the third Mo+2.88+ site, Mo+2.88+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. In the fourth Mo+2.88+ site, Mo+2.88+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.88+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mo+2.88+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(MoSe)3 by Materials Project

In(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.68 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In is bonded in a trigonal planar geometry to three Se atoms. All In–Se bond lengths are 3.09 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo8P9Br(N3O14)4 by Materials Project

(Mo2P2O13)4(N2)4PO4N4Br crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of eight ammonia molecules; one phosphoric acid molecule; one N4Br cluster; and two Mo2P2O13 sheets oriented in the (0, 0, 1) direction. In the N4Br cluster, N is bonded in a single-bond geometry to one Br atom. The N–Br bond length is 2.17 Å. Br is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. In each Mo2P2O13 sheet, 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 three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.73–2.24 Å. In the second 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 three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. 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 distorted single-bond geometry to one Mo and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Mo and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. 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 Mo and one P 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 two equivalent Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Mo and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P 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 single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2N3 by Materials Project

Mo2N3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent MoN5 square pyramids and corners with three equivalent MoN4 trigonal pyramids. There are a spread of Mo–N bond distances ranging from 1.84–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.86–2.04 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to five N3- atoms to form distorted MoN5 square pyramids that share corners with two equivalent MoN4 tetrahedra, an edgeedge with one MoN5 square pyramid, and an edgeedge with one MoN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.91–2.16 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 trigonal pyramids that share corners with three equivalent MoN4 tetrahedra and an edgeedge with one MoN5 square pyramid. There are a spread of Mo–N bond distances ranging from 1.84–2.08 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+4.50+ atoms. In the third N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to three Mo+4.50+ atoms. In the fifth N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the sixth N3- site, N3- is bonded in a distorted T-shaped geometry to three Mo+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2(PO4)3 by Materials Project

Mo2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. 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 PO4 tetrahedra. There is five shorter (1.98 Å) and one longer (1.99 Å) Mo–O bond length. 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 PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.01–2.06 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMo3O8 by Materials Project

ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sc–O bond distances ranging from 2.16–2.29 Å. There are three inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mo–O bond distances ranging from 1.95–2.06 Å. In the third Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 2.06–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc2+ and two Mo+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo9Se11 by Materials Project

Mo9Se11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mo+2.44+ sites. In the first Mo+2.44+ site, Mo+2.44+ 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 2.56–2.73 Å. In the second Mo+2.44+ site, Mo+2.44+ 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 2.52–2.69 Å. In the third Mo+2.44+ site, Mo+2.44+ 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 fourth Mo+2.44+ site, Mo+2.44+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.60 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.44+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMo13P9 by Materials Project

UMo13P9 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent Mo and six equivalent P atoms to form distorted face-sharing UMo6P6 cuboctahedra. All U–Mo bond lengths are 3.12 Å. All U–P bond lengths are 2.91 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.46 Å) and one longer (2.72 Å) Mo–P bond lengths. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent U and four P atoms. There are two shorter (2.41 Å) and two longer (2.53 Å) Mo–P bond lengths. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.42–2.71 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent P atoms. All Mo–P bond lengths are 2.47 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Mo atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Mo atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMo5O16 by Materials Project

UMo5O16 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form corner-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.06–2.46 Å. There are three inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo+5.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo+5.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe2Mo5O16 by Materials Project

Na3Fe2Mo5O16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.20 Å) and three longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.60 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.27 Å) and three longer (2.49 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.62 Å. There are three inequivalent Mo+4.60+ sites. In the first Mo+4.60+ site, Mo+4.60+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.76 Å) and three longer (1.82 Å) Mo–O bond length. In the second Mo+4.60+ site, Mo+4.60+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four FeO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. In the third Mo+4.60+ site, Mo+4.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.49 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.16 Å) and three longer (2.21 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.04 Å) and three longer (2.15 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mo+4.60+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.60+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+4.60+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+4.60+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+4.60+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mo+4.60+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Na1+, two equivalent Mo+4.60+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing ONaFeMo2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+4.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Mo21Se23 by Materials Project

Cs5Mo21Se23 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.01 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are three shorter (3.75 Å) and six longer (3.87 Å) Cs–Se bond lengths. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.00 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.73 Å. In the third Mo site, Mo is bonded to five Se atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. There are five inequivalent Se sites. In the first Se site, Se is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fourth Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms.

36 MATERIALS SCIENCE↗