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DOE OSTI2020

Materials Data on Er11(Ni10C)6 by Materials Project

Er11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.82–2.98 Å. In the second Er site, Er is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Er–Ni bond lengths. Both Er–C bond lengths are 2.59 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Er and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Er and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Er, five Ni, and one C atom. There are two shorter (2.45 Å) and two longer (2.49 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.87 Å. In the fourth Ni site, Ni is bonded to three Er and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiEr3Ni9 cuboctahedra. There are one shorter (2.31 Å) and two longer (2.36 Å) Ni–Ni bond lengths. C is bonded in a 6-coordinate geometry to one Er and five Ni atoms.

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Materials Data on Er6Nb4Al43 by Materials Project

Er6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Nb, and fifteen Al atoms. The Er–Er bond length is 3.47 Å. The Er–Nb bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbEr2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Er and ten Al atoms to form distorted NbEr2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbEr2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent NbEr2Al10 cuboctahedra.

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Materials Data on Er3(CuSn)4 by Materials Project

Er3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Cu and six Sn atoms to form distorted face-sharing ErCu4Sn6 octahedra. All Er–Cu bond lengths are 3.50 Å. There are four shorter (3.03 Å) and two longer (3.19 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Er–Cu bond distances ranging from 3.11–3.27 Å. There are a spread of Er–Sn bond distances ranging from 3.15–3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five Er, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.62–2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Er and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er, two Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

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Materials Data on Er6Ti4Al43 by Materials Project

Er6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Ti, and fifteen Al atoms. The Er–Er bond length is 3.48 Å. The Er–Ti bond length is 3.49 Å. There are a spread of Er–Al bond distances ranging from 3.08–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Ti, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra.

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Materials Data on Er6Al43Mo4 by Materials Project

Er6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Mo, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mo bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and six Al atoms.

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Materials Data on Er5(Sn3Rh)6 by Materials Project

Er5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Er5Rh6Sn17 framework. In the Er5Rh6Sn17 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Er–Rh bond lengths are 3.56 Å. All Er–Sn bond lengths are 3.46 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Er–Rh bond lengths are 3.03 Å. There are a spread of Er–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.80 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Er atoms. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Er and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Rh atoms.

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Materials Data on Er2Ge5 by Materials Project

Er2Ge5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.92–3.19 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.26 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.82 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Ge atoms. There are one shorter (2.51 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms.

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Materials Data on ErFe4B by Materials Project

ErFe4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Fe atoms. There are two shorter (2.89 Å) and four longer (2.91 Å) Er–Fe bond lengths. In the second Er site, Er is bonded in a 8-coordinate geometry to twelve Fe and six equivalent B atoms. There are eight shorter (2.93 Å) and four longer (2.94 Å) Er–Fe bond lengths. There are four shorter (2.90 Å) and two longer (2.91 Å) Er–B bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Er and six Fe atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.09 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.09 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six Fe atoms.

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Materials Data on LaEr3 by Materials Project

Er3La is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent La atoms to form ErLa4Er8 cuboctahedra that share corners with twelve equivalent ErLa4Er8 cuboctahedra, edges with eight equivalent LaEr12 cuboctahedra, edges with sixteen ErLa4Er8 cuboctahedra, faces with four equivalent LaEr12 cuboctahedra, and faces with fourteen ErLa4Er8 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.59 Å) Er–Er bond lengths. All Er–La bond lengths are 3.58 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent La atoms to form ErLa4Er8 cuboctahedra that share corners with four equivalent ErLa4Er8 cuboctahedra, corners with eight equivalent LaEr12 cuboctahedra, edges with twenty-four ErLa4Er8 cuboctahedra, faces with six equivalent LaEr12 cuboctahedra, and faces with twelve ErLa4Er8 cuboctahedra. All Er–La bond lengths are 3.59 Å. La is bonded to twelve Er atoms to form LaEr12 cuboctahedra that share corners with four equivalent LaEr12 cuboctahedra, corners with eight equivalent ErLa4Er8 cuboctahedra, edges with eight equivalent LaEr12 cuboctahedra, edges with sixteen equivalent ErLa4Er8 cuboctahedra, faces with four equivalent LaEr12 cuboctahedra, and faces with fourteen ErLa4Er8 cuboctahedra.

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Materials Data on ErAl9(Fe2Si3)2 by Materials Project

ErAl9(Fe2Si3)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six Fe, eight Al, and six Si atoms. There are two shorter (3.14 Å) and four longer (3.32 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 2.99–3.09 Å. There are a spread of Er–Si bond distances ranging from 3.00–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to one Er, seven Al, and two equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.54 Å. Both Fe–Si bond lengths are 2.31 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, six Al, and four Si atoms. There are four shorter (2.59 Å) and two longer (2.83 Å) Fe–Al bond lengths. There are two shorter (2.40 Å) and two longer (2.41 Å) Fe–Si bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Er, three Fe, two equivalent Al, and five Si atoms. Both Al–Al bond lengths are 2.64 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one Er, three Fe, two Al, and three Si atoms. The Al–Al bond length is 2.72 Å. There are a spread of Al–Si bond distances ranging from 2.56–2.85 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Er, three Fe, four Al, and three equivalent Si atoms. There are one shorter (2.70 Å) and one longer (2.91 Å) Al–Al bond lengths. There are one shorter (2.64 Å) and two longer (2.71 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe, two equivalent Al, and two equivalent Si atoms. Both Al–Si bond lengths are 2.93 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Er, two equivalent Fe, five Al, and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to one Er, two equivalent Fe, four Al, and three equivalent Si atoms. There are two shorter (2.58 Å) and one longer (2.71 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 11-coordinate geometry to one Er, two equivalent Fe, six Al, and two Si atoms. The Si–Si bond length is 2.39 Å.

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Materials Data on PrEr3 by Materials Project

Er3Pr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with twelve equivalent ErPr4Er8 cuboctahedra, edges with eight equivalent PrEr12 cuboctahedra, edges with sixteen ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with fourteen ErPr4Er8 cuboctahedra. There are four shorter (3.56 Å) and four longer (3.58 Å) Er–Er bond lengths. All Er–Pr bond lengths are 3.56 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent ErPr4Er8 cuboctahedra, corners with eight equivalent PrEr12 cuboctahedra, edges with twenty-four ErPr4Er8 cuboctahedra, faces with six equivalent PrEr12 cuboctahedra, and faces with twelve ErPr4Er8 cuboctahedra. All Er–Pr bond lengths are 3.58 Å. Pr is bonded to twelve Er atoms to form PrEr12 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with eight equivalent ErPr4Er8 cuboctahedra, edges with eight equivalent PrEr12 cuboctahedra, edges with sixteen equivalent ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with fourteen ErPr4Er8 cuboctahedra.

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Materials Data on SmEr3 by Materials Project

Er3Sm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with twelve equivalent ErSm4Er8 cuboctahedra, edges with eight equivalent SmEr12 cuboctahedra, edges with sixteen ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with fourteen ErSm4Er8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.54 Å) Er–Er bond lengths. All Er–Sm bond lengths are 3.53 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with four equivalent ErSm4Er8 cuboctahedra, corners with eight equivalent SmEr12 cuboctahedra, edges with twenty-four ErSm4Er8 cuboctahedra, faces with six equivalent SmEr12 cuboctahedra, and faces with twelve ErSm4Er8 cuboctahedra. All Er–Sm bond lengths are 3.54 Å. Sm is bonded to twelve Er atoms to form SmEr12 cuboctahedra that share corners with four equivalent SmEr12 cuboctahedra, corners with eight equivalent ErSm4Er8 cuboctahedra, edges with eight equivalent SmEr12 cuboctahedra, edges with sixteen equivalent ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with fourteen ErSm4Er8 cuboctahedra.

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Materials Data on Er3P by Materials Project

Er3P is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent P atoms to form distorted ErEr8P4 cuboctahedra that share corners with twelve equivalent ErEr8P4 cuboctahedra, edges with eight equivalent ErEr8P4 cuboctahedra, edges with eight equivalent PEr12 cuboctahedra, faces with four equivalent PEr12 cuboctahedra, and faces with ten equivalent ErEr8P4 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.34 Å) Er–Er bond lengths. All Er–P bond lengths are 3.34 Å. In the second Er site, Er is bonded in a square co-planar geometry to eight equivalent Er and four equivalent P atoms. All Er–P bond lengths are 3.09 Å. P is bonded to twelve Er atoms to form PEr12 cuboctahedra that share corners with four equivalent PEr12 cuboctahedra, edges with eight equivalent PEr12 cuboctahedra, edges with sixteen equivalent ErEr8P4 cuboctahedra, faces with four equivalent PEr12 cuboctahedra, and faces with eight equivalent ErEr8P4 cuboctahedra.

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Materials Data on Er2Co12Ni5 by Materials Project

Er2Co12Ni5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.93–3.21 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to twelve Co and eight Ni atoms. There are six shorter (3.01 Å) and six longer (3.05 Å) Er–Co bond lengths. There are two shorter (2.81 Å) and six longer (3.13 Å) Er–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two Er, six Co, and four Ni atoms to form distorted CoEr2Co6Ni4 cuboctahedra that share corners with four equivalent NiEr2Co8Ni2 cuboctahedra, corners with twenty CoEr2Co6Ni4 cuboctahedra, edges with two equivalent NiEr2Co8Ni2 cuboctahedra, edges with three CoEr3Co6Ni3 cuboctahedra, faces with four equivalent NiEr2Co8Ni2 cuboctahedra, and faces with seventeen CoEr2Co6Ni4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.30–2.53 Å. There are two shorter (2.39 Å) and two longer (2.68 Å) Co–Ni bond lengths. In the second Co site, Co is bonded to three Er, six Co, and three Ni atoms to form distorted CoEr3Co6Ni3 cuboctahedra that share corners with five equivalent NiEr2Co8Ni2 cuboctahedra, corners with eighteen CoEr3Co6Ni3 cuboctahedra, edges with three equivalent NiEr2Co8Ni2 cuboctahedra, edges with seven CoEr3Co6Ni3 cuboctahedra, faces with two equivalent NiEr2Co8Ni2 cuboctahedra, and faces with eighteen CoEr2Co6Ni4 cuboctahedra. Both Co–Co bond lengths are 2.36 Å. There are two shorter (2.43 Å) and one longer (2.65 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Er, eight Co, and two equivalent Ni atoms to form NiEr2Co8Ni2 cuboctahedra that share corners with four equivalent NiEr2Co8Ni2 cuboctahedra, corners with eighteen CoEr3Co6Ni3 cuboctahedra, edges with ten CoEr3Co6Ni3 cuboctahedra, faces with six equivalent NiEr2Co8Ni2 cuboctahedra, and faces with twelve CoEr2Co6Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one Er, nine Co, and four Ni atoms. The Ni–Ni bond length is 2.43 Å.

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Materials Data on YEr(SnPd2)2 by Materials Project

ErY(Pd2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.92 Å) and six longer (2.94 Å) Er–Pd bond lengths. All Er–Sn bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.94 Å) and six longer (2.95 Å) Y–Pd bond lengths. All Y–Sn bond lengths are 3.39 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. All Pd–Er bond lengths are 2.94 Å. The Pd–Y bond length is 2.94 Å. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. The Pd–Er bond length is 2.92 Å. All Pd–Y bond lengths are 2.95 Å. All Pd–Sn bond lengths are 2.94 Å. Sn is bonded in a distorted body-centered cubic geometry to three equivalent Er, three equivalent Y, and eight Pd atoms.

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Materials Data on Er3AlNi8 by Materials Project

Er3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.83 Å) and three longer (3.06 Å) Er–Ni bond lengths. All Er–Al bond lengths are 2.99 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.91 Å) and twelve longer (3.21 Å) Er–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Er, six Ni, and one Al atom to form distorted NiEr5AlNi6 cuboctahedra that share corners with two equivalent AlEr6Ni6 cuboctahedra, corners with fifteen equivalent NiEr5AlNi6 cuboctahedra, edges with eight equivalent NiEr5AlNi6 cuboctahedra, faces with three equivalent AlEr6Ni6 cuboctahedra, and faces with eleven equivalent NiEr5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.55 Å. The Ni–Al bond length is 2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. Al is bonded to six equivalent Er and six equivalent Ni atoms to form distorted AlEr6Ni6 cuboctahedra that share corners with twelve equivalent NiEr5AlNi6 cuboctahedra, edges with six equivalent AlEr6Ni6 cuboctahedra, and faces with eighteen equivalent NiEr5AlNi6 cuboctahedra.

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Materials Data on Er3Sn by Materials Project

Er3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Sn atoms to form distorted ErEr8Sn4 cuboctahedra that share corners with twelve equivalent ErEr8Sn4 cuboctahedra, edges with eight equivalent ErEr8Sn4 cuboctahedra, edges with eight equivalent SnEr12 cuboctahedra, faces with four equivalent SnEr12 cuboctahedra, and faces with ten equivalent ErEr8Sn4 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.46 Å) Er–Er bond lengths. All Er–Sn bond lengths are 3.46 Å. In the second Er site, Er is bonded in a square co-planar geometry to eight equivalent Er and four equivalent Sn atoms. All Er–Sn bond lengths are 3.28 Å. Sn is bonded to twelve Er atoms to form SnEr12 cuboctahedra that share corners with four equivalent SnEr12 cuboctahedra, edges with eight equivalent SnEr12 cuboctahedra, edges with sixteen equivalent ErEr8Sn4 cuboctahedra, faces with four equivalent SnEr12 cuboctahedra, and faces with eight equivalent ErEr8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2AlGe3 by Materials Project

Er2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Er–Al bond lengths are 3.31 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.33 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.93–3.04 Å. Al is bonded to two equivalent Er and four Ge atoms to form distorted AlEr2Ge4 tetrahedra that share corners with two equivalent GeEr4Al3 pentagonal bipyramids and edges with four equivalent AlEr2Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.55–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Er and three equivalent Al atoms to form distorted GeEr4Al3 pentagonal bipyramids that share corners with two equivalent AlEr2Ge4 tetrahedra and edges with six equivalent GeEr4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Er and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Al, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗