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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu4SiP8 by Materials Project

Cu4SiP8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cu–P bond distances ranging from 2.28–2.56 Å. Si4- is bonded to four equivalent P atoms to form SiP4 tetrahedra that share corners with four equivalent PCuP3 tetrahedra. All Si–P bond lengths are 2.26 Å. There are two inequivalent P sites. In the first P site, P is bonded to three equivalent Cu1+, one Si4-, and one P atom to form distorted PCu3SiP trigonal bipyramids that share corners with five equivalent PCuP3 tetrahedra, corners with seven equivalent PCu3SiP trigonal bipyramids, and an edgeedge with one PCu3SiP trigonal bipyramid. The P–P bond length is 2.19 Å. In the second P site, P is bonded to one Cu1+ and three P atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one SiP4 tetrahedra, corners with two equivalent PCuP3 tetrahedra, and corners with five equivalent PCu3SiP trigonal bipyramids. Both P–P bond lengths are 2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSi2P3 by Materials Project

CuSi2P3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two copper molecules and two Cu(Si2P3)2 sheets oriented in the (1, 0, 0) direction. In each Cu(Si2P3)2 sheet, Cu1+ is bonded in a trigonal planar geometry to three P+2.33+ atoms. All Cu–P bond lengths are 2.16 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted trigonal non-coplanar geometry to three P+2.33+ atoms. There are one shorter (2.19 Å) and two longer (2.23 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.35 Å. In the third Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.29 Å. In the fourth Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.33 Å. There are six inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms. In the third P+2.33+ site, P+2.33+ is bonded to two equivalent Cu1+ and two Si4- atoms to form corner-sharing PCu2Si2 trigonal pyramids. In the fourth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the fifth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the sixth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSi4P3 by Materials Project

CuSi4P3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuSi4P3 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a 1-coordinate geometry to one Si4- atom. The Cu–Si bond length is 2.38 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to three equivalent Si4- and one P5+ atom to form distorted corner-sharing SiSi3P tetrahedra. All Si–Si bond lengths are 2.35 Å. The Si–P bond length is 2.28 Å. In the second Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.29 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.34 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Cu1+ and three equivalent Si4- atoms to form SiCuSi3 tetrahedra that share corners with three equivalent PSi4 tetrahedra and corners with six equivalent SiCuSi3 tetrahedra. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Si4- atoms to form PSi4 tetrahedra that share corners with three equivalent SiCuSi3 tetrahedra and corners with nine PSi4 tetrahedra. In the second P5+ site, P5+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P5+ site, P5+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗