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DOE OSTI2020

Materials Data on CdP4 by Materials Project

CdP4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six P+0.50- atoms to form CdP6 octahedra that share corners with four equivalent CdP6 octahedra and corners with fourteen PCdP3 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cd–P bond distances ranging from 2.67–2.99 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to one Cd2+ and three P+0.50- atoms to form PCdP3 tetrahedra that share corners with five equivalent CdP6 octahedra and corners with nine PCdP3 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are two shorter (2.20 Å) and one longer (2.28 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to two equivalent Cd2+ and two equivalent P+0.50- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CdP6 octahedra and corners with fourteen PCdP3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd7P10 by Materials Project

Cd7P10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form CdP4 tetrahedra that share corners with three PCd2P2 tetrahedra, corners with nine CdP4 tetrahedra, a cornercorner with one PCd3P2 trigonal bipyramid, and an edgeedge with one CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.62–2.85 Å. In the second Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 tetrahedra that share corners with four PCd2P2 tetrahedra, corners with seven CdP4 tetrahedra, corners with two equivalent PCd3P2 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. There are a spread of Cd–P bond distances ranging from 2.62–2.71 Å. In the third Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 tetrahedra that share corners with four PCd2P2 tetrahedra, corners with eight CdP4 tetrahedra, a cornercorner with one CdP4 trigonal pyramid, and an edgeedge with one CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.55–2.88 Å. In the fourth Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 trigonal pyramids that share corners with four CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, and corners with two equivalent PCd3P2 trigonal bipyramids. There are two shorter (2.63 Å) and two longer (2.65 Å) Cd–P bond lengths. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to five Cd2+ atoms to form distorted PCd5 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven PCd5 trigonal bipyramids, and an edgeedge with one PCd3P2 trigonal bipyramid. In the second P+1.40- site, P+1.40- is bonded to two Cd2+ and two P+1.40- atoms to form PCd2P2 tetrahedra that share corners with three equivalent PCd2P2 tetrahedra, corners with four CdP4 tetrahedra, corners with five PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. There are one shorter (2.17 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 Cd2+ and two P+1.40- atoms to form distorted PCd2P2 tetrahedra that share corners with three CdP4 tetrahedra, corners with three PCd2P2 tetrahedra, corners with five PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. The P–P bond length is 2.21 Å. In the fourth P+1.40- site, P+1.40- is bonded to two Cd2+ and two P+1.40- atoms to form distorted PCd2P2 tetrahedra that share corners with four CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, corners with two PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. The P–P bond length is 2.20 Å. In the fifth P+1.40- site, P+1.40- is bonded to three Cd2+ and two P+1.40- atoms to form distorted PCd3P2 trigonal bipyramids that share corners with three CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, corners with three equivalent PCd5 trigonal bipyramids, a cornercorner with one CdP4 trigonal pyramid, and an edgeedge with one PCd5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li2(CdP2)3 by Materials Project

Li2Ba4(CdP2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P+2.67- atoms to form LiP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with two equivalent LiP4 tetrahedra, edges with two equivalent BaP7 pentagonal bipyramids, and edges with five CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.62 Å) and two longer (2.78 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three P+2.67- atoms. There are two shorter (2.53 Å) and one longer (2.66 Å) Li–P bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven P+2.67- atoms to form BaP7 pentagonal bipyramids that share corners with five equivalent BaP6 octahedra, corners with two equivalent BaP7 pentagonal bipyramids, corners with two equivalent LiP4 tetrahedra, corners with six CdP4 tetrahedra, an edgeedge with one BaP6 octahedra, edges with two equivalent BaP7 pentagonal bipyramids, an edgeedge with one LiP4 tetrahedra, edges with two equivalent CdP4 tetrahedra, a faceface with one BaP6 octahedra, and faces with four equivalent BaP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ba–P bond distances ranging from 3.28–3.49 Å. In the second Ba2+ site, Ba2+ is bonded to six P+2.67- atoms to form BaP6 octahedra that share a cornercorner with one BaP6 octahedra, corners with five equivalent BaP7 pentagonal bipyramids, corners with three equivalent LiP4 tetrahedra, corners with three CdP4 tetrahedra, edges with four equivalent BaP6 octahedra, an edgeedge with one BaP7 pentagonal bipyramid, edges with five CdP4 tetrahedra, and a faceface with one BaP7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–P bond distances ranging from 3.25–3.38 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four P+2.67- atoms to form CdP4 tetrahedra that share corners with two equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with five CdP4 tetrahedra, edges with three equivalent BaP6 octahedra, edges with two equivalent BaP7 pentagonal bipyramids, and edges with two equivalent LiP4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cd–P bond distances ranging from 2.65–3.00 Å. In the second Cd2+ site, Cd2+ is bonded to four P+2.67- atoms to form CdP4 tetrahedra that share corners with two equivalent BaP6 octahedra, corners with four equivalent BaP7 pentagonal bipyramids, corners with six CdP4 tetrahedra, edges with four equivalent BaP6 octahedra, and an edgeedge with one LiP4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.71 Å) and two longer (2.81 Å) Cd–P bond lengths. There are four inequivalent P+2.67- sites. In the first P+2.67- site, P+2.67- is bonded to one Li1+, three equivalent Ba2+, and three Cd2+ atoms to form distorted edge-sharing PBa3LiCd3 pentagonal bipyramids. In the second P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one P+2.67- atom. The P–P bond length is 2.27 Å. In the third P+2.67- site, P+2.67- is bonded in a 9-coordinate geometry to three Li1+, four equivalent Ba2+, and two equivalent Cd2+ atoms. In the fourth P+2.67- site, P+2.67- is bonded in a 2-coordinate geometry to two equivalent Li1+, four Ba2+, and two equivalent Cd2+ atoms.

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 Li2MgCdP2 by Materials Project

Li2MgCdP2 is Fluorite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with two equivalent CdP4 tetrahedra, and edges with four equivalent MgP4 tetrahedra. All Li–P bond lengths are 2.60 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with two equivalent MgP4 tetrahedra, and edges with four equivalent CdP4 tetrahedra. All Li–P bond lengths are 2.66 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with four equivalent MgP4 tetrahedra, corners with eight equivalent CdP4 tetrahedra, and edges with six LiP4 tetrahedra. All Mg–P bond lengths are 2.60 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with four equivalent CdP4 tetrahedra, corners with eight equivalent MgP4 tetrahedra, and edges with six LiP4 tetrahedra. All Cd–P bond lengths are 2.66 Å. P3- is bonded in a body-centered cubic geometry to four Li1+, two equivalent Mg2+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CdP2 by Materials Project

Ca2CdP2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five P3- atoms to form CaP5 square pyramids that share corners with four equivalent CaP5 square pyramids, corners with four equivalent CdP4 tetrahedra, corners with seven equivalent CaP5 trigonal bipyramids, edges with two equivalent CaP5 square pyramids, edges with three equivalent CdP4 tetrahedra, and edges with two equivalent CaP5 trigonal bipyramids. There are a spread of Ca–P bond distances ranging from 2.89–3.09 Å. In the second Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 trigonal bipyramids that share corners with seven equivalent CaP5 square pyramids, corners with two equivalent CdP4 tetrahedra, corners with four equivalent CaP5 trigonal bipyramids, edges with two equivalent CaP5 square pyramids, edges with four equivalent CdP4 tetrahedra, and edges with four equivalent CaP5 trigonal bipyramids. There are a spread of Ca–P bond distances ranging from 2.88–3.02 Å. Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with four equivalent CaP5 square pyramids, corners with four equivalent CdP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with three equivalent CaP5 square pyramids, and edges with four equivalent CaP5 trigonal bipyramids. There are a spread of Cd–P bond distances ranging from 2.59–2.77 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Cd2+ atoms. In the second P3- site, P3- is bonded to four Ca2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PCa4Cd2 octahedra. The corner-sharing octahedral tilt angles are 75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(CdP)2 by Materials Project

Sr(CdP)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 CdP4 tetrahedra, edges with six equivalent SrP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Sr–P bond lengths are 3.14 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent SrP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.66 Å) and one longer (2.80 Å) Cd–P bond lengths. P3- is bonded to three equivalent Sr2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PSr3Cd4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CdP)2 by Materials Project

Ba(CdP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent CdP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Ba–P bond lengths are 3.28 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.69 Å) and one longer (2.78 Å) Cd–P bond lengths. P3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PBa3Cd4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CdP)2 by Materials Project

CaCd2P2 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 CdP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Ca–P bond lengths are 3.01 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.64 Å) and one longer (2.83 Å) Cd–P bond lengths. P3- is bonded to three equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing PCa3Cd4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CdP)3 by Materials Project

PrCd3P3 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 CdP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Pr–P bond lengths are 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cd–P bond lengths are 2.50 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with three equivalent PrP6 octahedra, corners with seven equivalent CdP4 tetrahedra, and edges with three equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (2.62 Å) and three longer (2.70 Å) Cd–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Cd2+ atoms to form PCd5 trigonal bipyramids that share corners with six equivalent PPr3Cd3 octahedra and corners with six equivalent PCd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 67°. In the second P3- site, P3- is bonded to three equivalent Pr3+ and three equivalent Cd2+ atoms to form PPr3Cd3 octahedra that share corners with three equivalent PPr3Cd3 octahedra, corners with three equivalent PCd5 trigonal bipyramids, and edges with nine equivalent PPr3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP2 by Materials Project

CdP2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Cd2+ is bonded to four P1- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra. There are one shorter (2.58 Å) and three longer (2.62 Å) Cd–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 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 Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP2 by Materials Project

CdP2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cd2+ is bonded to four P1- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.58–2.64 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 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 Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPOs2 by Materials Project

OsOsCdP is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four osmium molecules and one OsCdP framework. In the OsCdP framework, Os+0.50+ is bonded to four equivalent P3- atoms to form OsP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve equivalent OsP4 tetrahedra, and edges with six equivalent CdP4 tetrahedra. All Os–P bond lengths are 2.73 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent OsP4 tetrahedra, corners with twelve equivalent CdP4 tetrahedra, and edges with six equivalent OsP4 tetrahedra. All Cd–P bond lengths are 2.73 Å. P3- is bonded in a distorted body-centered cubic geometry to four equivalent Os+0.50+ and four equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP2 by Materials Project

CdP2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cd2+ is bonded to four P1- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra. There are one shorter (2.58 Å) and three longer (2.62 Å) Cd–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 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 Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeP2 by Materials Project

CdGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Cd–P bond lengths are 2.59 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 CdP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form corner-sharing PCd2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSnP2 by Materials Project

CdSnP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight equivalent SnP4 tetrahedra. All Cd–P bond lengths are 2.60 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 CdP4 tetrahedra. All Sn–P bond lengths are 2.55 Å. P3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing PCd2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeP2 by Materials Project

CdGeP2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with six equivalent CdP4 tetrahedra and corners with six equivalent GeP4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.62 Å) Cd–P bond lengths. Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with six equivalent CdP4 tetrahedra and corners with six equivalent GeP4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.52 Å) Ge–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to one Cd2+ and three equivalent Ge4+ atoms to form corner-sharing PCdGe3 tetrahedra. In the second P3- site, P3- is bonded to three equivalent Cd2+ and one Ge4+ atom to form corner-sharing PCd3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3P2 by Materials Project

Cd3P2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cd–P bond distances ranging from 2.57–3.11 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.86 Å) Cd–P bond lengths. In the third Cd2+ site, Cd2+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.60–3.08 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to six Cd2+ atoms.

36 MATERIALS SCIENCE↗