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DOE OSTI2020

Materials Data on Li3Mo2(PO4)3 by Materials Project

Li3Mo2(PO4)3 is Esseneite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ 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 2.11–2.19 Å. In the second Mo3+ site, Mo3+ 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 2.11–2.19 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 20–51°. 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 31–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 21–52°. 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 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mo3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mo3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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 LiMo2P2O9 by Materials Project

LiMo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.70 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 two equivalent MoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.96–2.16 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 two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.14–2.17 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 five MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There is three shorter (1.53 Å) and one 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 two equivalent MoO6 octahedra and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mo+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo3(PO7)2 by Materials Project

NaMo3(PO7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.63–2.95 Å. 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 three PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.35 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mo–O bond distances ranging from 1.73–2.04 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.37 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 two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There is one shorter (1.53 Å) and three 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 a cornercorner with one MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.54 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear 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+ and one P5+ atom. In the third O2- site, O2- is bonded in a 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 two Mo+5.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo+5.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mo+5.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMo3(PO7)2 by Materials Project

RbMo3(PO7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.51 Å. 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 three PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.73–2.05 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.37 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 two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.54 Å) and three 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 a cornercorner with one MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear 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+ and one P5+ atom. In the third O2- site, O2- is bonded in a 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 two Mo+5.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two Mo+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Mo+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo3P5O19 by Materials Project

Cs2Mo3P5O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.82 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ 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 2.09–2.17 Å. In the second Mo+3.67+ site, Mo+3.67+ 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 26°. There are a spread of Mo–O bond distances ranging from 1.88–2.12 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 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.64 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 9–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Mo+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMo3P3O17 by Materials Project

CsRbMo3P3O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.56 Å. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.32 Å. 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 1.71–2.18 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 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 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 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.30 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 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo+5.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, one Mo+5.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, one Mo+5.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Mo+5.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Rb1+, one Mo+5.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Mo+5.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mo4(P2O11)2 by Materials Project

K3Mo4(P2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. 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 45°. There are a spread of Mo–O bond distances ranging from 2.03–2.09 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 45°. There are a spread of Mo–O bond distances ranging from 1.70–2.23 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 40–50°. There is one shorter (1.54 Å) and three 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 26–62°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, 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 K1+, one Mo+5.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo+5.25+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to two K1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo4(P2O11)2 by Materials Project

LiMo4(P2O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ 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 a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.69–2.28 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Mo–O bond distances ranging from 1.71–2.18 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 a cornercorner with one LiO6 octahedra and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+5.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+5.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo+5.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMo2(P2O7)2 by Materials Project

KMo2(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.13 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 four shorter (2.14 Å) and two longer (2.17 Å) Mo–O bond lengths. 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 four shorter (2.03 Å) and two longer (2.12 Å) Mo–O bond lengths. 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 three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.51–1.65 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 27–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, 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 K1+, one Mo+3.50+, 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 LiMo2(PO4)3 by Materials Project

LiMo2(PO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.68 Å. There are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are two shorter (2.13 Å) and four longer (2.23 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.01 Å) Mo–O bond length. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.22 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 equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is one shorter (1.48 Å) and three 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 corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeMo2(PO7)2 by Materials Project

K2Mo2Te(PO7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.24 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.29 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.15 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMoPO6 by Materials Project

RbMoPO6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.44 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Mo6+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Mo6(P5O19)2 by Materials Project

Cs3Mo6P10O38 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.72 Å. There are three inequivalent Mo+3.83+ sites. In the first Mo+3.83+ site, Mo+3.83+ 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 29°. There are a spread of Mo–O bond distances ranging from 1.92–2.11 Å. In the second Mo+3.83+ site, Mo+3.83+ 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 29°. There are a spread of Mo–O bond distances ranging from 1.90–2.12 Å. In the third Mo+3.83+ site, Mo+3.83+ 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 2.06–2.14 Å. There are five 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 31–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 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 27–53°. 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 40–43°. There is one shorter (1.54 Å) and three longer (1.55 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 three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.51–1.64 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 7–50°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Mo+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.83+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.83+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.83+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo+3.83+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mo4(P2O11)2 by Materials Project

Rb3Mo4(P2O11)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.13 Å. 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 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 1.73–2.13 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share 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 1.72–2.22 Å. In the third 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 34°. There are a spread of Mo–O bond distances ranging from 1.72–2.30 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 34°. There are a spread of Mo–O bond distances ranging from 1.73–2.19 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 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 41–46°. There is three shorter (1.55 Å) and one 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 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate 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 two equivalent Rb1+ and one Mo+5.25+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo5(P3O11)3 by Materials Project

Cs2Mo5(P3O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.30–3.58 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.08 Å) Cs–O bond lengths. There are five inequivalent Mo+3.80+ sites. In the first Mo+3.80+ site, Mo+3.80+ 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 14°. There are a spread of Mo–O bond distances ranging from 1.92–2.13 Å. In the second Mo+3.80+ site, Mo+3.80+ 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 7°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the third Mo+3.80+ site, Mo+3.80+ 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 14°. There are a spread of Mo–O bond distances ranging from 1.92–2.12 Å. In the fourth Mo+3.80+ site, Mo+3.80+ 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 7°. There are a spread of Mo–O bond distances ranging from 1.89–2.12 Å. In the fifth Mo+3.80+ site, Mo+3.80+ 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 2.11–2.16 Å. There are nine 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 33–41°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 14–46°. 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 three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 26–42°. There are a spread of P–O bond distances ranging from 1.51–1.63 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 12–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth 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 29–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eighth 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 14–44°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the ninth 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 9–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one Mo+3.80+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+3.80+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+3.80+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKMo4(P3O13)2 by Materials Project

CsKMo4(P3O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.59 Å. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.37 Å. There are four 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 1.71–2.21 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 1.71–2.21 Å. In the third 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 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 1.71–2.22 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 21–41°. 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 37–44°. 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 31–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 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 19–41°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the fifth 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 28–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 35–51°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom.

36 MATERIALS SCIENCE↗