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DOE OSTI2020

Materials Data on SmZnCuP2 by Materials Project

CuZnSmP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sm3+ is bonded to six P3- atoms to form SmP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent SmP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.84 Å) and three longer (2.96 Å) Sm–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are three shorter (2.43 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are one shorter (2.43 Å) and three longer (2.45 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Sm3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PSm3Zn3Cu pentagonal bipyramids that share corners with three equivalent PSm3ZnCu3 pentagonal bipyramids and edges with twelve PSm3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Sm3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PSm3ZnCu3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZnAgP2 by Materials Project

PrAgZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pr3+ is bonded to six P3- atoms to form PrP6 octahedra that share corners with six equivalent AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent PrP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.04 Å) Pr–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.54 Å) and one longer (2.63 Å) Ag–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.56 Å) and one longer (2.57 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Pr3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PPr3Zn3Ag pentagonal bipyramids that share corners with three equivalent PPr3ZnAg3 pentagonal bipyramids and edges with twelve PPr3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Pr3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PPr3ZnAg3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZnCuP2 by Materials Project

ErCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Er3+ is bonded to six P3- atoms to form ErP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent ErP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.75 Å) and three longer (2.88 Å) Er–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent ErP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent ErP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.40 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent ErP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent ErP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. All Zn–P bond lengths are 2.42 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Er3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PEr3Zn3Cu pentagonal bipyramids that share corners with three equivalent PEr3ZnCu3 pentagonal bipyramids and edges with twelve PEr3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Er3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PEr3ZnCu3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnCuP2 by Materials Project

CeCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce3+ is bonded to six P3- atoms to form CeP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.86 Å) and three longer (2.93 Å) Ce–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.40 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are one shorter (2.42 Å) and three longer (2.43 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PCe3Zn3Cu pentagonal bipyramids that share corners with three equivalent PCe3ZnCu3 pentagonal bipyramids and edges with twelve PCe3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Ce3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing PCe3ZnCu3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnCuP2 by Materials Project

LaCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. La3+ is bonded to six P3- atoms to form LaP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent LaP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.04 Å) La–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are three shorter (2.44 Å) and one longer (2.50 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are one shorter (2.42 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 La3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PLa3Zn3Cu pentagonal bipyramids that share corners with three equivalent PLa3ZnCu3 pentagonal bipyramids and edges with twelve PLa3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent La3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PLa3ZnCu3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZnCuP2 by Materials Project

YCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y3+ is bonded to six P3- atoms to form YP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent YP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.79 Å) and three longer (2.91 Å) Y–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent YP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent YP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.40 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent YP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent YP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are one shorter (2.42 Å) and three longer (2.43 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Y3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PY3Zn3Cu pentagonal bipyramids that share corners with three equivalent PY3ZnCu3 pentagonal bipyramids and edges with twelve PY3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Y3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PY3ZnCu3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Zn2(CuP2)2 by Materials Project

Eu3Zn2(CuP2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing EuP6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Eu–P bond lengths are 3.12 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.98 Å) and three longer (3.13 Å) Eu–P bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.36 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.46 Å) and one longer (2.50 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Eu2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Eu2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PEu3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(ZnP)2 by Materials Project

Eu(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent P3- atoms to form EuP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent EuP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Eu–P bond lengths are 3.00 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are three shorter (2.46 Å) and one longer (2.54 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Eu2+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnP by Materials Project

LiZnP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with twelve equivalent LiP4 tetrahedra, and edges with six equivalent ZnP4 tetrahedra. All Li–P bond lengths are 2.49 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with twelve equivalent ZnP4 tetrahedra, and edges with six equivalent LiP4 tetrahedra. All Zn–P bond lengths are 2.49 Å. P3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(ZnP)3 by Materials Project

PrZn3P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form PrP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Pr–P bond lengths are 2.95 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 2.35 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent PrP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.42 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 five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PPr3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second P3- site, P3- is bonded to three equivalent Pr3+ and three equivalent Zn2+ atoms to form distorted PPr3Zn3 octahedra that share corners with three equivalent PPr3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PPr3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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 Sm(ZnP)3 by Materials Project

Zn3SmP3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent P3- atoms to form SmP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent SmP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Sm–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 2.33 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent SmP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent SmP6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.42 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 five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PSm3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second P3- site, P3- is bonded to three equivalent Sm3+ and three equivalent Zn2+ atoms to form PSm3Zn3 octahedra that share corners with three equivalent PSm3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PSm3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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 Tb(ZnP)3 by Materials Project

Tb(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent P3- atoms to form TbP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent TbP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Tb–P bond lengths are 2.86 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 TbP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent TbP6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.42 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 Tb3+ and three equivalent Zn2+ atoms to form PTb3Zn3 octahedra that share corners with three equivalent PTb3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PTb3Zn3 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 PTb3Zn3 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 Y(ZnP)3 by Materials Project

Y(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent P3- atoms to form YP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent YP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Y–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 YP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent YP6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.42 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 Y3+ and three equivalent Zn2+ atoms to form PY3Zn3 octahedra that share corners with three equivalent PY3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PY3Zn3 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 PY3Zn3 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 La(ZnP)3 by Materials Project

La(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to six equivalent P3- atoms to form LaP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent LaP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All La–P bond lengths are 2.95 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 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent LaP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent LaP6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.43 Å) and three longer (2.50 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent La3+ and three equivalent Zn2+ atoms to form distorted PLa3Zn3 octahedra that share corners with three equivalent PLa3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PLa3Zn3 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 PLa3Zn3 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 Nd(ZnP)3 by Materials Project

Nd(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent P3- atoms to form NdP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent NdP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Nd–P bond lengths are 2.93 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 NdP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent NdP6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.42 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 Nd3+ and three equivalent Zn2+ atoms to form distorted PNd3Zn3 octahedra that share corners with three equivalent PNd3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PNd3Zn3 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 PNd3Zn3 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 KZn4P3 by Materials Project

KZn4P3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent P3- atoms to form distorted KP6 octahedra that share corners with six equivalent ZnP4 tetrahedra and edges with six equivalent KP6 octahedra. All K–P bond lengths are 3.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent KP6 octahedra, corners with nine equivalent ZnP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.36 Å) and three longer (2.56 Å) Zn–P bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.38 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Zn2+ atoms. In the second P3- site, P3- is bonded in a distorted body-centered cubic geometry to six equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗