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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er(PO3)3 by Materials Project

Er(PO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, 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 2.22–2.29 Å. In the second Er3+ site, 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 2.23–2.27 Å. In the third Er3+ site, 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 2.23–2.27 Å. In the fourth Er3+ site, 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 2.22–2.30 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 corners with two equivalent ErO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–38°. 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 ErO6 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 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–38°. 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 PO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–40°. There is two shorter (1.50 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–38°. 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 equivalent ErO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–39°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 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 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one P5+ atom. 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 bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 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 distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. 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 bent 150 degrees geometry to one Er3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Er3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(PO3)3 by Materials Project

Er(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, 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 2.22–2.28 Å. In the second Er3+ site, 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 2.21–2.25 Å. In the third Er3+ site, 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 2.24–2.26 Å. In the fourth Er3+ site, 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 2.20–2.25 Å. 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–26°. 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–26°. 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–45°. 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is two shorter (1.50 Å) and two longer (1.61 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–36°. 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–26°. 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–38°. 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 ErO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. 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 Er3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ 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 Er3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Er3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Er3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 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 bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one Er3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiEr(PO3)4 by Materials Project

LiEr(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 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 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Er3+, 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 bent 150 degrees geometry to one Er3+ and one P5+ atom.

36 MATERIALS SCIENCE↗