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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeSi2 by Materials Project

CeSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce is bonded to twelve Si atoms to form a mixture of face and edge-sharing CeSi12 cuboctahedra. There are four shorter (3.12 Å) and eight longer (3.13 Å) Ce–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. All Si–Si bond lengths are 2.36 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Si–Ce bond lengths. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi by Materials Project

CeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.03–3.20 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Ce4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Si3 by Materials Project

Ce5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.11 Å. In the second Ce site, Ce is bonded to six Si atoms to form corner-sharing CeSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.13 Å) and two longer (3.24 Å) Ce–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to ten Ce atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi5 by Materials Project

CeSi5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to fourteen Si+0.80- atoms. There are a spread of Ce–Si bond distances ranging from 3.02–3.28 Å. There are two inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to three equivalent Ce4+ and five Si+0.80- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.74 Å. In the second Si+0.80- site, Si+0.80- is bonded in a distorted q6 geometry to two equivalent Ce4+ and eight equivalent Si+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si3 by Materials Project

Ce2Si3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ce–Si bond distances ranging from 3.02–3.13 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ce–Si bond distances ranging from 3.06–3.19 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Ce and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Ce and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Ce and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Si2 by Materials Project

Ce3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a square co-planar geometry to four equivalent Si atoms. All Ce–Si bond lengths are 3.08 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Si atoms. There are two shorter (3.05 Å) and four longer (3.10 Å) Ce–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si7 by Materials Project

Ce2Si7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to fourteen Si atoms. There are a spread of Ce–Si bond distances ranging from 3.02–3.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Si atoms. There are one shorter (2.53 Å) and four longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four equivalent Ce and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.66 Å.

36 MATERIALS SCIENCE↗