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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Si3Pt2 by Materials Project

Pt2Si3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded in a 8-coordinate geometry to seven Si+1.33+ atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.65 Å. There are two inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four equivalent Pt2- atoms to form a mixture of corner and edge-sharing SiPt4 tetrahedra. In the second Si+1.33+ site, Si+1.33+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPt2 by Materials Project

Pt2Si is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt2- is bonded to four equivalent Si4+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPt3 by Materials Project

Pt3Si crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Pt3Si sheets oriented in the (0, 1, 0) direction. there are three inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a distorted water-like geometry to two equivalent Si4- atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Pt–Si bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.46 Å. In the third Pt+1.33+ site, Pt+1.33+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.45 Å. Si4- is bonded in a 6-coordinate geometry to six Pt+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si5Pt12 by Materials Project

Pt12Si5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Pt+1.67- sites. In the first Pt+1.67- site, Pt+1.67- is bonded in a 12-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.42–2.85 Å. In the second Pt+1.67- site, Pt+1.67- is bonded in a 2-coordinate geometry to four equivalent Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 10-coordinate geometry to ten Pt+1.67- atoms. In the second Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPt3 by Materials Project

Pt3Si is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a distorted T-shaped geometry to three equivalent Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.64 Å. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Pt–Si bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Pt+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si5Pt6 by Materials Project

Pt6Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.49–2.67 Å. In the second Pt2- site, Pt2- is bonded in a distorted rectangular see-saw-like geometry to four Si+2.40+ atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded to five Si+2.40+ atoms to form distorted edge-sharing PtSi5 square pyramids. There are a spread of Pt–Si bond distances ranging from 2.44–2.56 Å. In the fourth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.51–2.58 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.35–2.70 Å. In the sixth Pt2- site, Pt2- is bonded in a 4-coordinate geometry to five Si+2.40+ atoms. There are a spread of Pt–Si bond distances ranging from 2.36–2.90 Å. There are five inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Si+2.40+ site, Si+2.40+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the fourth Si+2.40+ site, Si+2.40+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the fifth Si+2.40+ site, Si+2.40+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Pt by Materials Project

PtSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two PtSi3 ribbons oriented in the (0, 0, 1) direction. Pt4+ is bonded in a 6-coordinate geometry to six equivalent Si+1.33- atoms. All Pt–Si bond lengths are 2.52 Å. Si+1.33- is bonded in a 8-coordinate geometry to two equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si5Pt12 by Materials Project

Pt12Si5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are six inequivalent Pt+1.67- sites. In the first Pt+1.67- site, Pt+1.67- is bonded in a 4-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.70 Å. In the second Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.73 Å. In the third Pt+1.67- site, Pt+1.67- is bonded to four Si4+ atoms to form distorted corner-sharing PtSi4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.62 Å. In the fourth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.45–3.10 Å. In the fifth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.98 Å. In the sixth Pt+1.67- site, Pt+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.42–2.56 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 10-coordinate geometry to ten Pt+1.67- atoms. In the second Si4+ site, Si4+ is bonded in a 8-coordinate geometry to eight Pt+1.67- atoms. In the third Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight Pt+1.67- atoms. In the fourth Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight Pt+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPt by Materials Project

PtSi is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing PtSi6 pentagonal pyramids. There are a spread of Pt–Si bond distances ranging from 2.44–2.67 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPt2 by Materials Project

Pt2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Si4+ atoms. There are one shorter (2.49 Å) and four longer (2.73 Å) Pt–Si bond lengths. In the second Pt2- site, Pt2- is bonded to four Si4+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.57 Å) Pt–Si bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to nine Pt2- atoms. In the second Si4+ site, Si4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms.

36 MATERIALS SCIENCE↗