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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn7(PO4)6 by Materials Project

Mn7(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.57+ sites. In the first Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the second Mn+2.57+ site, Mn+2.57+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with five PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Mn–O bond distances ranging from 2.03–2.21 Å. In the third Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the fourth Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mn–O bond distances ranging from 2.13–2.37 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 six MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–57°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.57+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAg4(PO4)6 by Materials Project

MnAg4(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.76 Å) and four longer (2.01 Å) Mn–O bond length. There are two inequivalent Ag+2.75+ sites. In the first Ag+2.75+ site, Ag+2.75+ is bonded to five O2- atoms to form AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.21–2.43 Å. In the second Ag+2.75+ site, Ag+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.90 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 two equivalent AgO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 distorted single-bond geometry to one Ag+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag+2.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag+2.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one Ag+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMn(PO3)6 by Materials Project

CsMn(PO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mn7+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn7+, and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Mn(PO4)6 by Materials Project

Ti3Mn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Ti–O bond length. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.95 Å) Ti–O bond length. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.93 Å) Mn–O bond length. 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 MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There is one shorter (1.53 Å) and three longer (1.54 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 MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7(PO8)2 by Materials Project

Mn7(PO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.48 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–73°. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.81–2.54 Å. In the fourth Mn+3.14+ site, Mn+3.14+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.81–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn+3.14+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+3.14+ atoms. In the fourth O2- site, O2- is bonded to four Mn+3.14+ atoms to form a mixture of distorted corner and edge-sharing OMn4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.14+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.14+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.14+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+3.14+ and one P5+ atom.

36 MATERIALS SCIENCE↗