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DOE OSTI2020

Materials Data on Zr2Ga(PO4)3 by Materials Project

GaZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of six gallium molecules and one Zr2(PO4)3 framework. In the Zr2(PO4)3 framework, Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn2(PO4)3 by Materials Project

Li3Sn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Li3Sn2(PO4)3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.53 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnV(PO4)3 by Materials Project

Li2VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2VMn(PO4)3 sheet oriented in the (1, -1, 0) direction. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.90 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.26–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Li–P bond length is 1.91 Å. There is one shorter (1.24 Å) and one longer (1.50 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.56–2.44 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.31 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a linear geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.17–2.61 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.69 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.76 Å) Mn–O bond length. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.34–1.66 Å. In the second 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 1.35–2.40 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.16–1.90 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.30 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.45 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.28–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.69 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V5+, one P5+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnV(PO4)3 by Materials Project

Li2VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2VMn(PO4)3 sheet oriented in the (-1, 0, 1) direction. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.59–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.42–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.49 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.56–2.44 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.16–2.54 Å. In the second V5+ site, V5+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.15 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.72 Å) Mn–O bond length. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.70 Å. In the second P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.24–2.35 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.36 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.30–2.32 Å. In the fifth P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.40 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.45–1.75 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 1.78 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ 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 2-coordinate geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2(PO4)3 by Materials Project

Te2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.19 Å) Te–O bond lengths. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Te–O bond lengths are 2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.67+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(PO4)3 by Materials Project

In(PO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In is bonded to six O atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) In–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(PO4)3 by Materials Project

LiFe2(PO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (1.94 Å) and four longer (2.13 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There is two shorter (1.95 Å) and four longer (2.04 Å) Fe–O bond length. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu4(PO4)3 by Materials Project

LiCu4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.55 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 LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(PO4)3 by Materials Project

LiFe2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.06 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 two equivalent LiO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.55 Å) and two longer (1.56 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 two equivalent LiO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Fe(PO4)3 by Materials Project

FeGa2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Fe–O bond length. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Ga–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 corners with four equivalent GaO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PrZr(PO4)3 by Materials Project

K2PrZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.22 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 3.09 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Pr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PrO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2(PO4)3 by Materials Project

Ti2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. All P–O bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(PO4)3 by Materials Project

Zr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Sb(PO4)3 by Materials Project

Fe2Sb(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2Te(PO4)3 by Materials Project

Cr2Te(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.04 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. Te4+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Te–O bond lengths are 2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+2.50+, one P5+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Sn(PO4)3 by Materials Project

Ti2Sn(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.08 Å) Ti–O bond lengths. Sn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sn–O bond lengths are 2.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti+3.50+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO4)3 by Materials Project

Fe(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Fe–O bond lengths are 2.00 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn4(PO4)3 by Materials Project

NaSn4(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–2.94 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.15 Å) and two longer (2.16 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.13 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗