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All sourcesNASA NTRSDOE OSTI
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 Cd3P2 by Materials Project

Cd3P2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.71 Å. P3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.

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↗
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 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 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 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 Cd3P by Materials Project

Cd3P is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd is bonded to eight equivalent Cd and four equivalent P atoms to form distorted CdCd8P4 cuboctahedra that share corners with twelve equivalent CdCd8P4 cuboctahedra, edges with eight equivalent PCd12 cuboctahedra, edges with sixteen equivalent CdCd8P4 cuboctahedra, faces with four equivalent PCd12 cuboctahedra, and faces with fourteen equivalent CdCd8P4 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å. All Cd–P bond lengths are 3.11 Å. P is bonded to twelve equivalent Cd atoms to form PCd12 cuboctahedra that share corners with twelve equivalent PCd12 cuboctahedra, edges with twenty-four equivalent CdCd8P4 cuboctahedra, faces with six equivalent PCd12 cuboctahedra, and faces with twelve equivalent CdCd8P4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3P2 by Materials Project

Cd3P2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cd2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CdP4 trigonal pyramids. There are a spread of Cd–P bond distances ranging from 2.57–2.95 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted octahedral geometry to six equivalent Cd2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗