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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl3Mo4(P2O11)2 by Materials Project

Mo4Tl3(P2O11)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. In the third Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the fourth Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.47 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.10 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.11 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 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 42–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 41–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. 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 41–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlMo2P3O13 by Materials Project

Mo2TlP3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ 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 1.73–2.16 Å. In the second Mo5+ site, Mo5+ 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 1.71–2.16 Å. Tl1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.30 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 26–48°. There are a spread of P–O bond distances ranging from 1.53–1.55 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 30–40°. There are a spread of P–O bond distances ranging from 1.52–1.63 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 17–43°. 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 distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Mo4(P2O11)2 by Materials Project

Mo4Tl3(P2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.70–2.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.21 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.37 Å. There are two 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 42–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 21–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+5.25+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.25+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Mo3P3O17 by Materials Project

Mo3Tl2P3O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ 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 1.71–2.19 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 1.73–2.24 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to six O2- 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 31°. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 3.08–3.48 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.26 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 21–51°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. 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 29–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 35–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.67+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.67+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.67+, two Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.67+ and two equivalent Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+, two Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.67+ and one Tl1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlMo2P3O13 by Materials Project

Mo2TlP3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ 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. In the second Mo5+ site, Mo5+ 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 1.70–2.18 Å. In the third Mo5+ site, Mo5+ 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 1.72–2.18 Å. In the fourth Mo5+ site, Mo5+ 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 1.71–2.25 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 3.01–3.50 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.18 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 three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–39°. 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 three 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 1.52–1.62 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 30–51°. There are a spread of P–O bond distances ranging from 1.53–1.55 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 22–41°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth 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 19–43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth 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 21–47°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlMo2(PO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Mo2P2O11 by Materials Project

Mo2Tl2P2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.74–2.24 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one TlO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.75–2.16 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one TlO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.75–2.17 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with two MoO6 octahedra, corners with two PO4 tetrahedra, and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Tl–O bond distances ranging from 2.79–2.99 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.40 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.23 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 42–47°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. 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 42–48°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TlO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is one shorter (1.55 Å) and three 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 a cornercorner with one TlO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ and three Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ and two Tl1+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ and two Tl1+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗