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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4SiP4 by Materials Project

Ba4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.31 Å. There are a spread of Ba–P bond distances ranging from 3.32–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.32 Å. There are three shorter (3.35 Å) and three longer (3.36 Å) Ba–P bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Si2P3)2 by Materials Project

(Ba)3(Si2P3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of six barium molecules and one Si2P3 sheet oriented in the (0, 0, 1) direction. In the Si2P3 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Si4- and two P+1.67+ atoms. There are one shorter (2.38 Å) and one longer (2.53 Å) Si–Si bond lengths. Both Si–P bond lengths are 2.26 Å. In the second Si4- site, Si4- is bonded to four P+1.67+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.33 Å. There are four inequivalent P+1.67+ sites. In the first P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms. The P–Si bond length is 2.26 Å. In the second P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms.

36 MATERIALS SCIENCE↗