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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KEr(PO3)4 by Materials Project

KEr(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.44 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 1.49–1.62 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 1.50–1.62 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, 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 one K1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, 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 one K1+, one Er3+, 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 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr(PO3)4 by Materials Project

KEr(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.50 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.46 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 is two shorter (1.50 Å) and two longer (1.62 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 1.50–1.62 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 1.50–1.63 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 K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. 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 KEr(PO3)4 by Materials Project

KEr(PO3)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.41 Å. Er3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.76 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 is two shorter (1.50 Å) and two longer (1.62 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 1.49–1.62 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 (1.61 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 1.49–1.63 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 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 bent 150 degrees geometry to one Er3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, 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 distorted bent 150 degrees geometry to one Er3+ 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 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Er2(PO4)3 by Materials Project

K2Er2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.07 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.09–3.33 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to six O atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) Er–O bond lengths. In the second Er site, Er is bonded to six O atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.23 Å) Er–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 11–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Er, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Er, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Er, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErP2O9 by Materials Project

KErP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.71–3.22 Å. Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.56 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ErO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ErO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Er, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one K and one O atom. The O–O bond length is 2.02 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Er, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErP2O7 by Materials Project

KErP2O7 crystallizes in the monoclinic P2_1/c 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 2.95–3.56 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.27 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 three equivalent ErO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–50°. There is three shorter (1.53 Å) and one longer (1.63 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 three equivalent ErO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Er3+, and one P5+ atom.

36 MATERIALS SCIENCE↗