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DOE OSTI2020

Materials Data on LiSb(PO3)5 by Materials Project

LiSb(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiSb(PO3)5 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.23 Å. There are five inequivalent P+4.80+ sites. In the first P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the second P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the third P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the fourth P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P+4.80+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.80+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.80+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.80+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.80+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.80+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.80+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P+4.80+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.80+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P+4.80+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P+4.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(PO3)5 by Materials Project

Mo(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo(PO3)5 sheet oriented in the (1, 0, 0) direction. Mo5+ 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 2.00–2.11 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 two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. 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 corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. In the fourth 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 44–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are eleven 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 2-coordinate geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO3)5 by Materials Project

Fe(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Fe(PO3)5 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. 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 two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 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 1.50–1.61 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mo(PO3)5 by Materials Project

Li2Mo(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li2Mo(PO3)5 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.14 Å) and four longer (2.15 Å) Mo–O bond lengths. 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 MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. 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 corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO3)2 by Materials Project

Fe(PO3)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe(PO3)2 sheet oriented in the (1, 1, -1) direction. there are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.44–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.44–2.37 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.61–2.32 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.45–2.36 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.32 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.08–1.88 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 1.26–2.07 Å. In the fourth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.07–1.88 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.32 Å. In the sixth 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 1.26–2.08 Å. In the seventh P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.42–1.49 Å. In the eighth P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.43–1.48 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ 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 single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Fe2+ and one P5+ 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 single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb(PO3)4 sheet oriented in the (1, 0, 0) direction. Sb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sb–O bond distances ranging from 2.13–2.36 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P+4.75+ site, P+4.75+ 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 fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sb(PO3)5 by Materials Project

Li2Sb(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li2Sb(PO3)5 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.28–2.30 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 two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. 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 a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)5 by Materials Project

Sb(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb(PO3)5 sheet oriented in the (1, 0, 0) direction. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.09 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 a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.46–1.69 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 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 1.45–1.69 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.72 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. 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 single-bond geometry to 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 Sb5+ and one P5+ 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 bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mo(PO3)8 by Materials Project

Li2Mo(PO3)8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2Mo(PO3)8 sheet oriented in the (-1, 0, 1) direction. there are two 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 1.39–2.01 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.41–2.22 Å. Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.39–2.09 Å. There are eight inequivalent P5+ sites. In the first 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 1.28–2.25 Å. In the second P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.48 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 1.37–2.09 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 1.26–2.28 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 1.07–2.34 Å. In the sixth 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 1.22–2.10 Å. In the seventh P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.50 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ 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 single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(PO3)4 by Materials Project

Mo(PO3)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo(PO3)4 sheet oriented in the (-1, 0, 1) direction. Mo4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.47–2.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.09–2.38 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.50 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 1.26–2.02 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 1.27–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo4+ 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 single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(PO3)5 by Materials Project

Mo(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo(PO3)5 sheet oriented in the (1, 0, 0) direction. Mo5+ 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 1.99–2.11 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. 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 two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. 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 2-coordinate geometry to one Mo5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(PO3)5 by Materials Project

Cr(PO3)5 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Cr(PO3)5 sheet oriented in the (0, 1, 0) direction. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.51 Å) and two longer (1.62 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 two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(PO3)5 by Materials Project

Cr(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cr(PO3)5 sheet oriented in the (0, 0, 1) direction. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.99 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 a cornercorner with one CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn(PO3)4 by Materials Project

LiSn(PO3)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiSn(PO3)4 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Li1+ sites. In the first 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 1.54–2.34 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 1.53–2.31 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.62–2.35 Å. In the second Sn3+ site, Sn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.65–2.32 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.56 Å. In the second 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 1.22–2.13 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.16 Å. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.12–2.30 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.30 Å. In the sixth P5+ site, P5+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.49 Å. In the seventh 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 1.20–2.14 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, 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 single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ 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 water-like geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ 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 single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three P5+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Sn3+ 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 P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(PO3)2 by Materials Project

V(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two V(PO3)2 ribbons oriented in the (1, 0, 1) direction. V2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)5 by Materials Project

Sb(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Sb(PO3)5 sheet oriented in the (0, 0, 1) direction. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.74 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.46–1.70 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa(PO3)3 by Materials Project

KCa(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CaO6 octahedra. All K–O bond lengths are 2.85 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Ca–O bond lengths are 2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)3 by Materials Project

LiCu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 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 LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.51 Å) and two longer (1.60 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 two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗