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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErNi4B by Materials Project

ErNi4B crystallizes in the hexagonal P6/mmm 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 twelve equivalent Ni and six equivalent B atoms. All Er–Ni bond lengths are 2.86 Å. All Er–B bond lengths are 2.85 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ni7B2 by Materials Project

Er3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Er, twelve equivalent Ni, and six B atoms. All Er–Ni bond lengths are 2.91 Å. All Er–B bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Er, one Ni, and two B atoms. The Ni–Ni bond length is 2.56 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Er and six equivalent Ni atoms to form edge-sharing NiEr6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiB4 by Materials Project

ErNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.78 Å) and eight longer (2.83 Å) Er–B bond lengths. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.76–2.86 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.07 Å) and four longer (2.18 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and two longer (1.75 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Er3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.67 Å) and one longer (1.74 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(NiB2)3 by Materials Project

Er2(NiB2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Er–B bond distances ranging from 2.72–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six B2- atoms. There are two shorter (2.12 Å) and four longer (2.16 Å) Ni–B bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B2- atoms. All Ni–B bond lengths are 2.22 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Ni2+, and three B2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Er3+, three Ni2+, and two B2- atoms. The B–B bond length is 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4NiB13 by Materials Project

Er4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Er–B bond distances ranging from 2.54–2.89 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.17 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Er3+, one Ni3+, and four B+1.15- atoms. There are a spread of B–B bond distances ranging from 1.77–2.10 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Er3+ and three B+1.15- atoms. The B–B bond length is 1.89 Å. In the third B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Er3+ and eight equivalent B+1.15- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(NiB)2 by Materials Project

Er(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Er–B bond distances ranging from 2.69–2.89 Å. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Er3+, four equivalent Ni+1.50+, and one B3- atom. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ni19B10 by Materials Project

ErEr2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two erbium molecules and one Er2Ni19B10 framework. In the Er2Ni19B10 framework, Er3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Er–B bond distances ranging from 2.76–2.90 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.09 Å) and two longer (2.30 Å) Ni–B bond lengths. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.13–2.32 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.07–2.14 Å. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.16 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Er3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.00 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Er3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.80 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Er3+ and eight Ni+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiB4 by Materials Project

ErNiB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.56–2.71 Å. Ni3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ni–B bond distances ranging from 2.21–2.30 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Ni3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗