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DOE OSTI2020

Materials Data on U(PO3)4 by Materials Project

U(PO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.41 Å. There are four 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 1.50–1.62 Å. In the second 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 1.49–1.62 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 1.50–1.61 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 1.49–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCe(PO3)4 by Materials Project

KCe(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.69 Å. There are four 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 1.50–1.62 Å. In the second 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. 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 1.50–1.62 Å. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+ 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 Ce3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu(PO3)4 by Materials Project

CuZn(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.22 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.21 Å. There are eight 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 ZnO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two ZnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two ZnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two ZnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two ZnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO3)4 by Materials Project

Fe(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 2.00–2.06 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 a cornercorner with one FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second 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 equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. 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 bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the sixth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn(PO3)4 by Materials Project

K2Zn(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.94 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.18 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.39 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. 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 a cornercorner with one ZnO6 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 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 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 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, 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 1-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEu(PO3)4 by Materials Project

KEu(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.13 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.56 Å. There are four 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 1.50–1.62 Å. In the second 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. 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. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. 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 distorted single-bond geometry to one K1+, one Eu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ 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 distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY(PO3)4 by Materials Project

CsY(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.39 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. There are four 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 1.50–1.63 Å. In the second 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 (1.63 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 1.50–1.63 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 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, 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 distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbEu(PO3)4 by Materials Project

RbEu(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.57 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.55 Å. There are four inequivalent P5+ sites. In the first 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 (1.63 Å) P–O bond length. In the second 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. 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. 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 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Eu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Eu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Eu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Eu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Eu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Eu3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Eu3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl(PO3)4 by Materials Project

KAl(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. 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 AlO6 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 1.48–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, 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 distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(PO3)3 by Materials Project

Al(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 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 AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ 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 bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(PO3)4 by Materials Project

Ce(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.45 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.47 Å. In the third Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. There are eight 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 1.49–1.62 Å. In the second 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 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 1.49–1.62 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 1.50–1.62 Å. In the fifth 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 1.50–1.62 Å. In the sixth 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 1.50–1.62 Å. In the seventh 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 1.50–1.62 Å. In the eighth 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. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 equivalent P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. 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 bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(PO3)3 by Materials Project

Y(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.30 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.28 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.28 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.24 Å) and four longer (2.27 Å) Y–O bond lengths. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–27°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–27°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–25°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–28°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ 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 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 one Y3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Y3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one Y3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa(PO3)3 by Materials Project

NaCa(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.72 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 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 1.50–1.61 Å. In the second 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. 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 1.49–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ca2+, 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 3-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr(PO3)3 by Materials Project

NaSr(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.80 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 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 NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–66°. 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 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Sr2+, 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 3-coordinate geometry to one Na1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one P5+ atom. 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 1-coordinate geometry to two equivalent Na1+, one Sr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbY(PO3)4 by Materials Project

RbY(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.42 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. There are four 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 1.50–1.63 Å. In the second 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 (1.63 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 1.50–1.63 Å. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, 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 distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(PO3)3 by Materials Project

Y(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.30 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 YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. 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 corners with two equivalent YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There is two shorter (1.50 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 YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(PO3)4 by Materials Project

U(PO3)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.39 Å) U–O bond lengths. There are two 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 1.49–1.61 Å. In the second 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 (1.61 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. 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 bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCe(PO3)4 by Materials Project

CsCe(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.68 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.61 Å. There are four 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 1.50–1.62 Å. In the second 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. 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 1.49–1.64 Å. In the fourth 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 (1.61 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Ce3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ce3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Ce3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Ce3+, and one P5+ atom.

36 MATERIALS SCIENCE↗