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DOE OSTI2020

Materials Data on ErCoSi2 by Materials Project

ErCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Er–Co bond lengths are 3.04 Å. There are a spread of Er–Si bond distances ranging from 3.00–3.14 Å. Co is bonded in a 9-coordinate geometry to four equivalent Er and five Si atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(CoSi)2 by Materials Project

ErCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.00 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3CoSi3 by Materials Project

Er3CoSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Er–Si bond distances ranging from 2.84–3.11 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.07 Å. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.85–3.26 Å. Co3+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.34–2.49 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Co3+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Co3+, and one Si4- atom. The Si–Si bond length is 2.70 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CoSi2 by Materials Project

Er2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.86–3.22 Å. In the second Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent ErSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one ErSi6 pentagonal pyramid. There are a spread of Er–Si bond distances ranging from 2.83–3.07 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.34–2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo9Si2 by Materials Project

ErCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 3.01–3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Er, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.54 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, eight Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. Both Co–Si bond lengths are 2.36 Å. Si is bonded in a 10-coordinate geometry to ten Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo5Si3 by Materials Project

ErCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent ErSi6 pentagonal pyramids. There are four shorter (2.88 Å) and two longer (2.92 Å) Er–Si bond lengths. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.23–2.38 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.31 Å. In the fourth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Co–Si bond lengths. In the fifth Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.25 Å) and two longer (2.41 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Er3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(Co2Si7)2 by Materials Project

Er5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si+1.71- atoms to form ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Er–Si bond distances ranging from 2.90–3.04 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.10 Å. In the third Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.88–3.08 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent ErSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are two shorter (2.30 Å) and three longer (2.32 Å) Co–Si bond lengths. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.58 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Er3+, one Co+2.25+, and two Si+1.71- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Er3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.59 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Er3+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCoSi3 by Materials Project

ErCoSi3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Er–Si bond distances ranging from 2.95–3.12 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.27 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Co1+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.78 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Er3+, one Co1+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.43 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Co1+, and five Si+1.33- atoms. The Si–Si bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo3Si2 by Materials Project

ErCo3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er3+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.96–3.07 Å. There are two inequivalent Co+1.67+ sites. In the first Co+1.67+ site, Co+1.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.31 Å. In the second Co+1.67+ site, Co+1.67+ is bonded in a rectangular see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Co–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to three equivalent Er3+, six Co+1.67+, and one Si4- atom. The Si–Si bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo9Si4 by Materials Project

ErCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.21 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.30 Å. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.41 Å. In the third Co+1.44+ site, Co+1.44+ is bonded in a 6-coordinate geometry to two equivalent Co+1.44+ and four equivalent Si4- atoms. Both Co–Co bond lengths are 2.28 Å. There are two shorter (2.46 Å) and two longer (2.53 Å) Co–Si bond lengths. Si4- is bonded in a 12-coordinate geometry to two equivalent Er3+ and nine Co+1.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Co2Si3 by Materials Project

Er3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five Si4- atoms to form ErSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ErSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Er–Si bond distances ranging from 2.83–3.18 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.26 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ErSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ErSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.32–2.56 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.68 Å.

36 MATERIALS SCIENCE↗