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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3P by Materials Project

Cu3P crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three equivalent P3- atoms. There are a spread of Cu–P bond distances ranging from 2.37–2.59 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 2.35 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.37 Å. P3- is bonded in a 9-coordinate geometry to nine Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2P7 by Materials Project

Cu2P7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four P+0.43- atoms to form CuP4 tetrahedra that share corners with two CuP4 tetrahedra and corners with ten PCuP3 tetrahedra. There are two shorter (2.27 Å) and two longer (2.33 Å) Cu–P bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four P+0.43- atoms to form CuP4 tetrahedra that share corners with two CuP4 tetrahedra, corners with six PCuP3 tetrahedra, and corners with two equivalent PCu2P2 trigonal pyramids. There are three shorter (2.29 Å) and one longer (2.40 Å) Cu–P bond lengths. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four P+0.43- atoms to form CuP4 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCuP3 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.31–2.39 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four P+0.43- atoms to form CuP4 tetrahedra that share corners with two CuP4 tetrahedra and corners with ten PCuP3 tetrahedra. There are three shorter (2.30 Å) and one longer (2.38 Å) Cu–P bond lengths. There are nine inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one Cu+1.50+ and three P+0.43- atoms to form distorted PCuP3 tetrahedra that share corners with three CuP4 tetrahedra, corners with five PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. There are a spread of P–P bond distances ranging from 2.19–2.24 Å. In the second P+0.43- site, P+0.43- is bonded to one Cu+1.50+ and three P+0.43- atoms to form distorted PCuP3 tetrahedra that share corners with four CuP4 tetrahedra, corners with seven PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. All P–P bond lengths are 2.21 Å. In the third P+0.43- site, P+0.43- is bonded in a trigonal non-coplanar geometry to three P+0.43- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded to one Cu+1.50+ and three P+0.43- atoms to form PCuP3 tetrahedra that share corners with four CuP4 tetrahedra, corners with six PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.43- site, P+0.43- is bonded to one Cu+1.50+ and three P+0.43- atoms to form distorted PCuP3 tetrahedra that share corners with three CuP4 tetrahedra and corners with seven PCuP3 tetrahedra. The P–P bond length is 2.21 Å. In the sixth P+0.43- site, P+0.43- is bonded to two Cu+1.50+ and two equivalent P+0.43- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra, corners with nine PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. In the seventh P+0.43- site, P+0.43- is bonded to two Cu+1.50+ and two equivalent P+0.43- atoms to form distorted PCu2P2 trigonal pyramids that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuP3 tetrahedra. In the eighth P+0.43- site, P+0.43- is bonded to two Cu+1.50+ and two equivalent P+0.43- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra, corners with seven PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. In the ninth P+0.43- site, P+0.43- is bonded to two Cu+1.50+ and two equivalent P+0.43- atoms to form distorted PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with ten PCuP3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3P by Materials Project

Cu3P crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and four equivalent P3- atoms. The Cu–Cu bond length is 2.54 Å. There are a spread of Cu–P bond distances ranging from 2.36–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form face-sharing CuCu6P6 cuboctahedra. All Cu–P bond lengths are 2.85 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.43 Å. P3- is bonded in a 12-coordinate geometry to twelve Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP10 by Materials Project

CuP10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuP10 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four P+0.20- atoms to form CuP4 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with two PCuP3 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Cu–P bond lengths. In the second Cu2+ site, Cu2+ is bonded to four P+0.20- atoms to form CuP4 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with six PCu2P2 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.28–2.32 Å. There are twenty inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded to two Cu2+ and two P+0.20- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with five PCuP3 tetrahedra. There are one shorter (2.17 Å) and one longer (2.18 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.25–2.27 Å. In the third P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.20–2.23 Å. In the fourth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the fifth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.20–2.27 Å. In the sixth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the seventh P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.21–2.24 Å. In the eighth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are one shorter (2.21 Å) and one longer (2.30 Å) P–P bond lengths. In the ninth P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two P+0.20- atoms. Both P–P bond lengths are 2.17 Å. In the tenth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. The P–P bond length is 2.24 Å. In the eleventh P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with five PCu2P2 tetrahedra. In the twelfth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. The P–P bond length is 2.24 Å. In the thirteenth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) P–P bond lengths. In the fourteenth P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share corners with two CuP4 tetrahedra and corners with four PCu2P2 tetrahedra. In the fifteenth P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted corner-sharing PCuP3 tetrahedra. The P–P bond length is 2.34 Å. In the sixteenth P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share corners with two CuP4 tetrahedra and corners with four PCu2P2 tetrahedra. The P–P bond length is 2.25 Å. In the seventeenth P+0.20- site, P+0.20- is bonded in a distorted T-shaped geometry to three P+0.20- atoms. In the eighteenth P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with five PCu2P2 tetrahedra. The P–P bond length is 2.26 Å. In the nineteenth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. In the twentieth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3P by Materials Project

Cu3P crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two equivalent P3- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.37 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.38 Å) and two longer (2.46 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to eight Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3P by Materials Project

Cu3P is Sodium arsenide structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.32 Å) and three longer (2.58 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (2.32 Å) and three longer (2.74 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.36 Å. P3- is bonded in a 11-coordinate geometry to eleven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP2 by Materials Project

CuP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four P1- atoms to form distorted CuP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra, corners with seven equivalent PCuP3 tetrahedra, corners with two equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.27–2.48 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Cu2+ and two equivalent P1- atoms to form distorted PCu3P2 trigonal bipyramids that share corners with two equivalent CuP4 tetrahedra, corners with five equivalent PCuP3 tetrahedra, corners with six equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one PCu3P2 trigonal bipyramid. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Cu2+ and three P1- atoms to form distorted PCuP3 tetrahedra that share corners with two equivalent PCuP3 tetrahedra, corners with seven equivalent CuP4 tetrahedra, and corners with five equivalent PCu3P2 trigonal bipyramids. The P–P bond length is 2.21 Å.

36 MATERIALS SCIENCE↗