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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 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 Eu2Zn2P3 by Materials Project

Eu2Zn2P3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with six equivalent EuP7 pentagonal bipyramids, corners with seven ZnP4 tetrahedra, edges with four equivalent EuP6 octahedra, an edgeedge with one EuP7 pentagonal bipyramid, edges with five ZnP4 tetrahedra, and a faceface with one EuP7 pentagonal bipyramid. There are a spread of Eu–P bond distances ranging from 2.93–3.01 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven P3- atoms to form EuP7 pentagonal bipyramids that share corners with six equivalent EuP6 octahedra, corners with seven ZnP4 tetrahedra, an edgeedge with one EuP6 octahedra, edges with four equivalent EuP7 pentagonal bipyramids, edges with three ZnP4 tetrahedra, a faceface with one EuP6 octahedra, and faces with three equivalent EuP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Eu–P bond distances ranging from 3.04–3.16 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 EuP6 octahedra, corners with three equivalent EuP7 pentagonal bipyramids, corners with four ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, edges with two equivalent EuP7 pentagonal bipyramids, and edges with two equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of Zn–P bond distances ranging from 2.45–2.58 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent EuP6 octahedra, corners with four equivalent EuP7 pentagonal bipyramids, corners with four ZnP4 tetrahedra, edges with two equivalent EuP6 octahedra, an edgeedge with one EuP7 pentagonal bipyramid, and edges with three ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Zn–P bond distances ranging from 2.42–2.60 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Eu+2.50+, one Zn2+, and one P3- atom. The P–P bond length is 2.28 Å. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four Eu+2.50+ and three Zn2+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Eu+2.50+ and four Zn2+ atoms.

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 Li2ZnCdP2 by Materials Project

Li2CdZnP2 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with three equivalent CdP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.71 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with three equivalent CdP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.55 Å) Li–P bond lengths. Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with six equivalent CdP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, and edges with six LiP4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.65 Å) Cd–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with six equivalent CdP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, and edges with six LiP4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.55 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+, three equivalent Cd2+, and one Zn2+ atom. In the second P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+, one Cd2+, and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2ZnP2 by Materials Project

Eu2ZnP2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to five P3- atoms to form EuP5 trigonal bipyramids that share corners with four equivalent ZnP4 tetrahedra, corners with eleven EuP5 trigonal bipyramids, edges with three equivalent ZnP4 tetrahedra, and edges with four EuP5 trigonal bipyramids. There are a spread of Eu–P bond distances ranging from 2.93–3.09 Å. In the second Eu2+ site, Eu2+ is bonded to five P3- atoms to form distorted EuP5 trigonal bipyramids that share corners with two equivalent ZnP4 tetrahedra, corners with eleven EuP5 trigonal bipyramids, edges with four equivalent ZnP4 tetrahedra, and edges with six EuP5 trigonal bipyramids. There are a spread of Eu–P bond distances ranging from 2.87–3.02 Å. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with six EuP5 trigonal bipyramids, and edges with seven EuP5 trigonal bipyramids. There are a spread of Zn–P bond distances ranging from 2.44–2.68 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Eu2+ and two equivalent Zn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Eu2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnP by Materials Project

NaZnP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent P3- atoms to form distorted NaP5 trigonal bipyramids that share corners with twelve equivalent ZnP4 tetrahedra, corners with four equivalent NaP5 trigonal bipyramids, edges with four equivalent ZnP4 tetrahedra, and edges with eight equivalent NaP5 trigonal bipyramids. There are one shorter (2.99 Å) and four longer (3.05 Å) Na–P bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with twelve equivalent NaP5 trigonal bipyramids, edges with four equivalent ZnP4 tetrahedra, and edges with four equivalent NaP5 trigonal bipyramids. All Zn–P bond lengths are 2.51 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Zn2(CuP2)2 by Materials Project

Ca3Zn2(CuP2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.94 Å) and three longer (3.05 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ca–P bond lengths are 3.06 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.44 Å) and one longer (2.54 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 Ca2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Zn2CuP3 by Materials Project

Ca2CuZn2P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.94 Å) and three longer (3.05 Å) Ca–P bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.34 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.44 Å) and one longer (2.54 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Zn2Cu3P5 by Materials Project

Ca4Cu3Zn2P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.05 Å) and three longer (3.06 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.93 Å) and three longer (3.06 Å) Ca–P bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.45 Å) and one longer (2.54 Å) Zn–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Ca2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the third P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ZnP)2 by Materials Project

Sr(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent P3- atoms to form SrP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent SrP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Sr–P bond lengths are 3.08 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent SrP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are three shorter (2.47 Å) and one longer (2.53 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Sr2+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ZnP)2 by Materials Project

Ca(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form CaP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ca–P bond lengths are 2.95 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.44 Å) and one longer (2.54 Å) Zn–P bond lengths. P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing PCa3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ZnP)2 by Materials Project

Yb(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent P3- atoms to form YbP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent YbP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Yb–P bond lengths are 2.91 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.43 Å) and one longer (2.55 Å) Zn–P bond lengths. P3- is bonded to three equivalent Yb2+ and four equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing PYb3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnAgP2 by Materials Project

AgZnLaP2 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 AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent LaP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.95 Å) and three longer (3.05 Å) La–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are three shorter (2.55 Å) and one longer (2.65 Å) Ag–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 AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are one shorter (2.55 Å) and three longer (2.58 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent La3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PLa3Zn3Ag pentagonal bipyramids that share corners with three equivalent PLa3ZnAg3 pentagonal bipyramids and edges with twelve PLa3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent La3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PLa3ZnAg3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Zn2CuP3 by Materials Project

Eu2CuZn2P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. 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 45°. There are three shorter (2.99 Å) and three longer (3.11 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 21–52°. There are three shorter (2.47 Å) and one longer (2.55 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 equivalent 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 CeZnAgP2 by Materials Project

CeAgZnP2 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 AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.90 Å) and three longer (2.96 Å) Ce–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (2.54 Å) and one longer (2.62 Å) Ag–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 AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are three shorter (2.54 Å) and one longer (2.59 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PCe3Zn3Ag pentagonal bipyramids that share corners with three equivalent PCe3ZnAg3 pentagonal bipyramids and edges with twelve PCe3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Ce3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing PCe3ZnAg3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbZnCuP2 by Materials Project

YbCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six P3- atoms to form YbP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent YbP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.89 Å) and three longer (2.90 Å) Yb–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are three shorter (2.37 Å) and one longer (2.53 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.40 Å) and one longer (2.43 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, one Cu1+, and three equivalent Zn2+ atoms. In the second P3- site, P3- is bonded to three equivalent Yb3+, three equivalent Cu1+, and one Zn2+ atom to form distorted edge-sharing PYb3ZnCu3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZnAgP2 by Materials Project

AgZnSmP2 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 AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent SmP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.85 Å) and three longer (2.98 Å) Sm–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are three shorter (2.53 Å) and one longer (2.61 Å) Ag–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 AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are three shorter (2.54 Å) and one longer (2.59 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Sm3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PSm3Zn3Ag pentagonal bipyramids that share corners with three equivalent PSm3ZnAg3 pentagonal bipyramids and edges with twelve PSm3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Sm3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PSm3ZnAg3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗