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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca4SiP4 by Materials Project

Ca4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 3.00 Å. There are three shorter (2.94 Å) and three longer (3.09 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–P bond distances ranging from 2.91–3.10 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.27 Å. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.26 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ca2+ and one Si4- atom. In the second P1- site, P1- is bonded to six Ca2+ and one Si4- atom to form a mixture of distorted corner, edge, and face-sharing PCa6Si pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(SiP2)2 by Materials Project

(Ca)3(SiP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve calcium molecules and two SiP2 ribbons oriented in the (1, 0, 0) direction. In each SiP2 ribbon, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to one Si4- and three P+0.50+ atoms. The Si–Si bond length is 2.34 Å. There are one shorter (2.28 Å) and two longer (2.30 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to one Si4- and three P+0.50+ atoms. There are a spread of Si–P bond distances ranging from 2.24–2.32 Å. There are four inequivalent P+0.50+ sites. In the first P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Si4- atom. In the second P+0.50+ site, P+0.50+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P+0.50+ site, P+0.50+ is bonded in an L-shaped geometry to two Si4- atoms. In the fourth P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSiP2 by Materials Project

CaSiP2 crystallizes in the tetragonal P4_12_12 space group. The structure is two-dimensional and consists of sixteen calcium molecules and four SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.28 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.27 Å) Si–P bond lengths. There are five inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the fourth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Si4P7)2 by Materials Project

(Ca)3(Si4P7)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of six calcium molecules and two Si4P7 ribbons oriented in the (1, 0, 0) direction. In each Si4P7 ribbon, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Si4- and three P+1.86+ atoms to form distorted corner-sharing SiSiP3 tetrahedra. The Si–Si bond length is 2.38 Å. There are two shorter (2.24 Å) and one longer (2.25 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to one Si4- and three P+1.86+ atoms to form distorted corner-sharing SiSiP3 tetrahedra. There are two shorter (2.26 Å) and one longer (2.27 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to four P+1.86+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P+1.86+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.27–2.30 Å. There are seven inequivalent P+1.86+ sites. In the first P+1.86+ site, P+1.86+ is bonded in a single-bond geometry to one Si4- atom. In the second P+1.86+ site, P+1.86+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P+1.86+ site, P+1.86+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the fourth P+1.86+ site, P+1.86+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P+1.86+ site, P+1.86+ is bonded in a water-like geometry to two Si4- atoms. In the sixth P+1.86+ site, P+1.86+ is bonded in a water-like geometry to two Si4- atoms. In the seventh P+1.86+ site, P+1.86+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗