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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnP2 by Materials Project

ZnP2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.42 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 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 four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.37–2.44 Å. In the second Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.35–2.41 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. 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 ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. The P–P bond length is 2.23 Å. In the third P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. The P–P bond length is 2.23 Å. In the fourth P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP4 by Materials Project

ZnP4 is Hausmannite-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Zn2+ is bonded to six P+0.50- atoms to form ZnP6 octahedra that share corners with four equivalent ZnP6 octahedra and corners with fourteen PZn2P2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–P bond distances ranging from 2.54–2.79 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Zn2+ and two equivalent P+0.50- atoms to form distorted PZn2P2 tetrahedra that share corners with two equivalent ZnP6 octahedra and corners with fourteen PZn2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to one Zn2+ and three P+0.50- atoms to form PZnP3 tetrahedra that share corners with five equivalent ZnP6 octahedra and corners with nine PZn2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–76°. The P–P bond length is 2.26 Å.

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 ZnP2 by Materials Project

ZnP2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.42 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Zn2+ and two equivalent P1- atoms to form PZn2P2 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight PZn2P2 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 Zn3P2 by Materials Project

Zn3P2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. 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 2.48 Å. P3- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2P by Materials Project

Zn2P is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Zn is bonded in a linear geometry to two equivalent P atoms. Both Zn–P bond lengths are 2.29 Å. P is bonded to four equivalent Zn atoms to form corner-sharing PZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7P10 by Materials Project

Zn7P10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P+1.40- atoms to form ZnP4 tetrahedra that share corners with three PZn2P2 tetrahedra, corners with seven ZnP4 tetrahedra, corners with two equivalent PZn3P2 trigonal bipyramids, and a cornercorner with one ZnP4 trigonal pyramid. There are a spread of Zn–P bond distances ranging from 2.40–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four P+1.40- atoms to form ZnP4 tetrahedra that share corners with two PZn2P2 tetrahedra, corners with nine ZnP4 tetrahedra, a cornercorner with one PZn3P2 trigonal bipyramid, and an edgeedge with one ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.41–2.70 Å. In the third Zn2+ site, Zn2+ is bonded to four P+1.40- atoms to form distorted ZnP4 trigonal pyramids that share corners with four ZnP4 tetrahedra, corners with four PZn2P2 tetrahedra, and corners with two equivalent PZn3P2 trigonal bipyramids. There are two shorter (2.44 Å) and two longer (2.45 Å) Zn–P bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four P+1.40- atoms to form distorted ZnP4 tetrahedra that share corners with two equivalent PZn2P2 tetrahedra, corners with eight ZnP4 tetrahedra, a cornercorner with one ZnP4 trigonal pyramid, and an edgeedge with one ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.36–2.75 Å. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to two Zn2+ and two P+1.40- atoms to form distorted PZn2P2 tetrahedra that share a cornercorner with one PZn2P2 tetrahedra, corners with three ZnP4 tetrahedra, corners with five PZn3P2 trigonal bipyramids, and a cornercorner with one ZnP4 trigonal pyramid. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+1.40- site, P+1.40- is bonded to three Zn2+ and two P+1.40- atoms to form distorted PZn3P2 trigonal bipyramids that share corners with three ZnP4 tetrahedra, corners with five PZn2P2 tetrahedra, corners with three equivalent PZn5 trigonal bipyramids, a cornercorner with one ZnP4 trigonal pyramid, and an edgeedge with one PZn5 trigonal bipyramid. There are one shorter (2.19 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+1.40- site, P+1.40- is bonded to two Zn2+ and two P+1.40- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra, corners with five PZn3P2 trigonal bipyramids, and a cornercorner with one ZnP4 trigonal pyramid. In the fourth P+1.40- site, P+1.40- is bonded to five Zn2+ atoms to form distorted PZn5 trigonal bipyramids that share corners with five PZn2P2 tetrahedra, corners with seven PZn3P2 trigonal bipyramids, and an edgeedge with one PZn3P2 trigonal bipyramid. In the fifth P+1.40- site, P+1.40- is bonded in a 4-coordinate geometry to two Zn2+ and two P+1.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3P by Materials Project

Zn3P is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to eight equivalent Zn and four equivalent P atoms to form distorted ZnZn8P4 cuboctahedra that share corners with twelve equivalent ZnZn8P4 cuboctahedra, edges with eight equivalent PZn12 cuboctahedra, edges with sixteen equivalent ZnZn8P4 cuboctahedra, faces with four equivalent PZn12 cuboctahedra, and faces with fourteen equivalent ZnZn8P4 cuboctahedra. All Zn–Zn bond lengths are 2.81 Å. All Zn–P bond lengths are 2.81 Å. P is bonded to twelve equivalent Zn atoms to form PZn12 cuboctahedra that share corners with twelve equivalent PZn12 cuboctahedra, edges with twenty-four equivalent ZnZn8P4 cuboctahedra, faces with six equivalent PZn12 cuboctahedra, and faces with twelve equivalent ZnZn8P4 cuboctahedra.

36 MATERIALS SCIENCE↗