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DOE OSTI2020

Materials Data on Mg(PO5)2 by Materials Project

Mg(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.63 Å) Mg–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of P–O bond distances ranging from 1.49–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.58 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a linear geometry to one Mg and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two O atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg(PO5)2 by Materials Project

MgO6(PO2)2 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen 6303-21-5 molecules and eight magnesium;dihydroxide;tetrahydrate molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg(PO5)2 by Materials Project

MgO6(PO2)2 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen 6303-21-5 molecules and eight magnesium;dihydroxide;tetrahydrate molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgAl2(PO5)2 by Materials Project

MgAl2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Al–O bond distances ranging from 1.82–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mg, one Al, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Mg, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Mg and two equivalent Al atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg2B(PO5)2 by Materials Project

Mg2B(PO5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2(PO5)2 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 MgCr2(PO5)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgTi2(PO5)2 by Materials Project

MgTi2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Mg–O bond lengths. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K9Mg3Nb5(PO5)8 by Materials Project

K9Mg3Nb5(PO5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.15 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.22 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.35 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.44–3.22 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.48–3.12 Å. In the seventh K1+ site, K1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.38 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.11 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.83 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.01 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.28 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.38 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.84–2.26 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.81–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.55 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.41 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.54 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.73 Å. In the third P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.52 Å. In the fifth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.71 Å. In the seventh P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.34 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Mg2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Nb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and two P5+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Mg2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mg2+, and one O2- atom. The O–O bond length is 1.52 Å. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, one Mg2+, one Nb5+, and one O2- atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Nb5+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Mg2+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗