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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SiAs by Materials Project

SiAs crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SiAs sheet oriented in the (2, 0, -1) direction. there are three inequivalent Si sites. In the first Si site, Si is bonded to one Si and three As atoms to form distorted corner-sharing SiSiAs3 tetrahedra. The Si–Si bond length is 2.35 Å. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–As bond lengths. In the second Si site, Si is bonded to one Si and three As atoms to form corner-sharing SiSiAs3 tetrahedra. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–As bond lengths. In the third Si site, Si is bonded to one Si and three As atoms to form corner-sharing SiSiAs3 tetrahedra. The Si–Si bond length is 2.36 Å. There are two shorter (2.42 Å) and one longer (2.43 Å) Si–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three Si atoms. In the second As site, As is bonded in a distorted T-shaped geometry to three Si atoms. In the third As site, As is bonded in a distorted T-shaped geometry to three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAs2 by Materials Project

SiAs2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent As2- atoms to form SiAs6 octahedra that share corners with twelve equivalent SiAs6 octahedra and corners with six equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–As bond lengths are 2.55 Å. As2- is bonded to three equivalent Si4+ and one As2- atom to form distorted AsSi3As tetrahedra that share corners with three equivalent SiAs6 octahedra and corners with fifteen equivalent AsSi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–As bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3As4 by Materials Project

Si3As4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Si4+ is bonded to four equivalent As3- atoms to form corner-sharing SiAs4 tetrahedra. All Si–As bond lengths are 2.43 Å. As3- is bonded in a trigonal non-coplanar geometry to three equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3As by Materials Project

Si3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to four equivalent Si and four equivalent As atoms. All Si–Si bond lengths are 2.75 Å. All Si–As bond lengths are 2.75 Å. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Si atoms. As is bonded in a body-centered cubic geometry to eight equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAs3 by Materials Project

SiAs(As)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two As sheets oriented in the (0, 0, 1) direction and two SiAs sheets oriented in the (0, 0, 1) direction. In each As sheet, As+1.33- is bonded in a square co-planar geometry to four equivalent As+1.33- atoms. All As–As bond lengths are 2.65 Å. In each SiAs sheet, Si4+ is bonded in a square co-planar geometry to four equivalent As+1.33- atoms. All Si–As bond lengths are 2.65 Å. As+1.33- is bonded in a square co-planar geometry to four equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3As by Materials Project

Si3As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si is bonded in a 12-coordinate geometry to six equivalent Si and four equivalent As atoms. There are two shorter (2.68 Å) and four longer (2.78 Å) Si–Si bond lengths. There are two shorter (2.83 Å) and two longer (2.89 Å) Si–As bond lengths. As is bonded to twelve equivalent Si atoms to form a mixture of face and corner-sharing AsSi12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAs2 by Materials Project

SiAs2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two SiAs2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As2- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.41–2.46 Å. In the second Si4+ site, Si4+ is bonded to four As2- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.38–2.41 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent As2- atoms. Both As–As bond lengths are 2.51 Å. In the second As2- site, As2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent As2- atoms. In the third As2- site, As2- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. In the fourth As2- site, As2- is bonded in a distorted T-shaped geometry to three Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAs3 by Materials Project

SiAs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si4+ is bonded to twelve equivalent As+1.33- atoms to form a mixture of distorted corner and face-sharing SiAs12 cuboctahedra. There are six shorter (2.98 Å) and six longer (2.99 Å) Si–As bond lengths. As+1.33- is bonded in a 6-coordinate geometry to four equivalent Si4+ and two equivalent As+1.33- atoms. Both As–As bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗