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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaHoP2O7 by Materials Project

NaHoP2O7 crystallizes in the monoclinic P2_1/c 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 2.47–2.69 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.18–2.30 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 HoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ho3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ho3+, and one P5+ atom. 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 NaHo(PO3)4 by Materials Project

NaHo(PO3)4 crystallizes in the monoclinic P2_1/c 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 2.41–2.76 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.47 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 (1.61 Å) P–O bond length. In the second 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. 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 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 single-bond geometry to one Na1+, one Ho3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, 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 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ho3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ho(PO4)2 by Materials Project

Na3Ho(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.95 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.53 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.53 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Ho3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ho3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ho3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ho3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ho3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ho3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ho3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ho3+, and one P5+ atom.

36 MATERIALS SCIENCE↗