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DOE OSTI2020

Materials Data on Dy(ZnP)3 by Materials Project

Dy(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent P3- atoms to form DyP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent DyP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Dy–P bond lengths are 2.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.31 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent DyP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent DyP6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.41 Å) and three longer (2.48 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Dy3+ and three equivalent Zn2+ atoms to form PDy3Zn3 octahedra that share corners with three equivalent PDy3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PDy3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PDy3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(ZnP)3 by Materials Project

Ho(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent P3- atoms to form HoP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent HoP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ho–P bond lengths are 2.83 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.30 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent HoP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent HoP6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.40 Å) and three longer (2.47 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ho3+ and three equivalent Zn2+ atoms to form PHo3Zn3 octahedra that share corners with three equivalent PHo3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PHo3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PHo3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(ZnP)3 by Materials Project

Er(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded to six equivalent P3- atoms to form ErP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent ErP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Er–P bond lengths are 2.83 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.31 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent ErP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent ErP6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.41 Å) and three longer (2.48 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Er3+ and three equivalent Zn2+ atoms to form PEr3Zn3 octahedra that share corners with three equivalent PEr3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PEr3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PEr3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ZnP)3 by Materials Project

Ce(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent P3- atoms to form CeP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ce–P bond lengths are 2.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.34 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent CeP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent CeP6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.41 Å) and three longer (2.49 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+ and three equivalent Zn2+ atoms to form PCe3Zn3 octahedra that share corners with three equivalent PCe3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PCe3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PCe3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3P2 by Materials Project

Zn3P2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.80 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.80 Å. In the third Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.62 Å) Zn–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP4H16(NO8)2 by Materials Project

ZnP4(HO2)8(NH4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonium molecules and one ZnP4(HO2)8 sheet oriented in the (0, 0, 1) direction. In the ZnP4(HO2)8 sheet, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 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 ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ 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 distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnP2 by Materials Project

ZnSnP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight equivalent SnP4 tetrahedra. All Zn–P bond lengths are 2.40 Å. Sn4+ is bonded to four equivalent P3- atoms to form SnP4 tetrahedra that share corners with four equivalent SnP4 tetrahedra and corners with eight equivalent ZnP4 tetrahedra. All Sn–P bond lengths are 2.55 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing PZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGeP2 by Materials Project

ZnGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Zn–P bond lengths are 2.38 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent ZnP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing PZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGeP2 by Materials Project

ZnGeP2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Zn–P bond lengths are 2.35 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent ZnP4 tetrahedra. All Ge–P bond lengths are 2.38 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing PZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2 by Materials Project

ZnP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Zn2+ and three P1- atoms to form distorted ZnZnP3 tetrahedra that share corners with two equivalent ZnP4 tetrahedra and corners with ten PZnP3 tetrahedra. The Zn–Zn bond length is 2.36 Å. There are a spread of Zn–P bond distances ranging from 2.39–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. There are three shorter (2.37 Å) and one longer (2.42 Å) Zn–P bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to one Zn2+ and three P1- atoms to form distorted PZnP3 tetrahedra that share corners with six ZnZnP3 tetrahedra and corners with six PZn2P2 tetrahedra. There are a spread of P–P bond distances ranging from 2.28–2.39 Å. In the second P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. The P–P bond length is 2.20 Å. In the fourth P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZnPO by Materials Project

YZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Y–P bond lengths are 3.01 Å. There are one shorter (2.27 Å) and three longer (2.32 Å) Y–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing ZnP4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.57 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Y3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZnPO by Materials Project

PrZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Pr–P bond lengths are 3.12 Å. All Pr–O bond lengths are 2.41 Å. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing ZnP4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.55 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Pr3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnPO by Materials Project

CeZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.08 Å. There are one shorter (2.36 Å) and three longer (2.38 Å) Ce–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.55 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ce3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZnPO by Materials Project

GdZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Gd–P bond lengths are 3.03 Å. There are one shorter (2.30 Å) and three longer (2.35 Å) Gd–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.57 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Gd3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZnPO by Materials Project

DyZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Dy–P bond lengths are 3.00 Å. There are one shorter (2.26 Å) and three longer (2.32 Å) Dy–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.57 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Dy3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZnPO by Materials Project

SmZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Sm–P bond lengths are 3.06 Å. There are one shorter (2.33 Å) and three longer (2.36 Å) Sm–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.57 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Sm3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnPO by Materials Project

LaZnOP is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All La–P bond lengths are 3.36 Å. All La–O bond lengths are 2.37 Å. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing ZnP4 tetrahedra. All Zn–P bond lengths are 2.50 Å. P3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ZnP)2 by Materials Project

BaZn2P2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.41 Å. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. All Zn–P bond lengths are 2.49 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗