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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ReSi2 by Materials Project

ReSi2 is Protactinium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Re is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are two shorter (2.60 Å) and eight longer (2.62 Å) Re–Si bond lengths. Si is bonded in a distorted q6 geometry to five equivalent Re and five equivalent Si atoms. There are four shorter (2.59 Å) and one longer (2.65 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Si7 by Materials Project

Re4Si7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.67 Å. In the second Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.42–2.54 Å. In the third Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.49–2.65 Å. In the fourth Re3+ site, Re3+ is bonded in a distorted q6 geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–2.70 Å. In the fifth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–2.68 Å. In the sixth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.53 Å. In the seventh Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–3.08 Å. In the eighth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.49–2.60 Å. There are fourteen inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.75 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.65 Å) and two longer (2.68 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. Both Si–Si bond lengths are 2.63 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to four Re3+ and three Si+1.71- atoms. There are one shorter (2.39 Å) and two longer (2.87 Å) Si–Si bond lengths. In the sixth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are one shorter (2.55 Å) and two longer (2.64 Å) Si–Si bond lengths. In the seventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.55 Å) and one longer (2.61 Å) Si–Si bond lengths. In the eighth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.65 Å. In the ninth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. In the tenth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms. In the eleventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. In the twelfth Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to three Re3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.84 Å. In the thirteenth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. In the fourteenth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Si by Materials Project

Re2Si crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Re sites. In the first Re site, Re is bonded in a 11-coordinate geometry to eight Re and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.65–2.89 Å. There are a spread of Re–Si bond distances ranging from 2.54–2.82 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to six Re and four Si atoms. There are a spread of Re–Re bond distances ranging from 2.56–2.76 Å. There are a spread of Re–Si bond distances ranging from 2.50–2.83 Å. In the third Re site, Re is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are one shorter (2.65 Å) and two longer (2.81 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.42–3.03 Å. In the fourth Re site, Re is bonded in a 10-coordinate geometry to six Re and four Si atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.67 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Re and one Si atom. The Si–Si bond length is 2.81 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Re and two Si atoms. The Si–Si bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReSi by Materials Project

ReSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Re4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.70 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Re4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Si by Materials Project

Re3Si is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Si atoms to form ReRe8Si4 cuboctahedra that share corners with four equivalent SiRe12 cuboctahedra, corners with fourteen equivalent ReRe8Si4 cuboctahedra, edges with six equivalent SiRe12 cuboctahedra, edges with twelve equivalent ReRe8Si4 cuboctahedra, faces with four equivalent SiRe12 cuboctahedra, and faces with sixteen equivalent ReRe8Si4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.69–2.81 Å. There are two shorter (2.70 Å) and two longer (2.75 Å) Re–Si bond lengths. Si is bonded to twelve equivalent Re atoms to form SiRe12 cuboctahedra that share corners with six equivalent SiRe12 cuboctahedra, corners with twelve equivalent ReRe8Si4 cuboctahedra, edges with eighteen equivalent ReRe8Si4 cuboctahedra, faces with eight equivalent SiRe12 cuboctahedra, and faces with twelve equivalent ReRe8Si4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Si7 by Materials Project

Re4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.54–2.87 Å. In the second Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.46–2.91 Å. In the third Re3+ site, Re3+ is bonded in a distorted hexagonal planar geometry to six Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.48 Å. In the fourth Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.57–2.73 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.68 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.78 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. The Si–Si bond length is 2.67 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are one shorter (2.59 Å) and three longer (2.60 Å) Si–Si bond lengths. In the sixth Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to five Re3+ and one Si+1.71- atom. In the seventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms.

36 MATERIALS SCIENCE↗