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All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Mechanisms of Apatite Formation in Reactions of Yb 2-2x Gd 2x Si 2 O 7 with CMAS

Bulk β-Yb 1.9 Gd 0.1 Si 2 O 7 , β-Yb 1.6 Gd 0.4 Si 2 O 7 , and γ-Yb 1.4 Gd 0.6 Si 2 O 7 , along with baseline γ-Y 2 Si 2 O 7 and β-Yb 2 Si 2 O 7 were investigated in contact with a molten silicate to determine mechanisms of thermochemical degradation. A model 30.67CaO-8.25MgO-12.81AlO 1.5- 48.27SiO 2 silicate composition was deposited on the surfaces of the samples at a loading of ~2 mg/cm 2 . Reactions with the molten silicate resulted in the formation of a silicate apatite layer, which has been shown to reduce further molten silicate infiltration. Additions of gadolinium up to 30 mol% to Yb 2 Si 2 O 7 reduced infiltration up to ~60% compared to baseline Yb 2 Si 2 O 7 , but additional exposure time at temperature resulted in loss of the apatite layer. The results herein indicate that doping with gadolinium disilicate may not be beneficial in the long term degradation of disilicate-based EBCs by molten silicates.

Jamesa L. Stokes↗
DOE OSTI2026

Characterizing the GD-1 Stream with DESI DR2 Data: Thin Stream and Hot Cocoon

GD-1 is among the longest, coldest stellar streams in the Milky Way, making it an ideal target for probing dark matter substructure through dynamical heating. We present a catalog of 608 spectroscopically confirmed GD-1 members from the first three years of Dark Energy Spectroscopic Instrument (DESI) observations. This constitutes the largest homogeneous spectroscopic sample of GD-1, doubling the number of members previously available only through heterogeneous compilations combining multiple surveys with different systematics. Using these data, we derive updated stream tracks in sky position, proper motion, and radial velocity that extend over $100^\circ$ of the stream. We apply a Gaussian mixture model to decompose the stream into a dynamically cold thin component ($σ_V = 2.49\pm 0.28$ km s$^{-1}$, width $= 0.23\pm0.01^\circ$) and a kinematically hot cocoon ($σ_V = 6.13\pm0.75$ km s$^{-1}$, width $= 2.18\pm0.17^\circ$). The cocoon contains $\sim30\%$ of members and its velocity dispersion is consistent with $\sim11$ Gyr of heating by cold dark matter subhalos. We also detect a large proper motion dispersion ($41.36\pm4.98$ km s$^{-1}$) along the stream direction in the cocoon component. This feature indicates a significant line-of-sight distance spread in the cocoon, and its origin will be further explored in a forthcoming paper. These measurements demonstrate the power of DESI spectroscopy for characterizing the multi-component phase-space structure of stellar streams and constraining small-scale dark matter substructure.

Jarvis, Emma [Toronto U.] (ORCID:0009000656127336)↗
DOE OSTI2020

Materials Data on Gd(CuO2)2 by Materials Project

Gd(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Gd–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Gd3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OGd2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(SiAg)2 by Materials Project

Gd(AgSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent Si4- atoms to form GdSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent GdSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent GdSi8 hexagonal bipyramids. All Gd–Si bond lengths are 3.18 Å. Ag+2.50+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent GdSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent GdSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.60 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ag+2.50+, and one Si4- atom. The Si–Si bond length is 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(SiOs)2 by Materials Project

Gd(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Gd–Os bond lengths are 3.22 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(LuS2)3 by Materials Project

Gd(LuS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–S bond distances ranging from 2.63–2.72 Å. In the second Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Lu–S bond distances ranging from 2.64–2.88 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–S bond distances ranging from 2.61–2.73 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–2.99 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and three equivalent Gd3+ atoms to form distorted SGd3Lu2 trigonal bipyramids that share corners with four equivalent SGd2Lu3 square pyramids, corners with two equivalent SGd2Lu3 trigonal bipyramids, a cornercorner with one SGdLu3 trigonal pyramid, an edgeedge with one SGd2Lu3 square pyramid, edges with seven SGd3Lu2 trigonal bipyramids, and edges with two equivalent SGdLu3 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded to three Lu3+ and one Gd3+ atom to form distorted SGdLu3 trigonal pyramids that share corners with two equivalent SGd2Lu3 square pyramids, corners with four SGd3Lu2 trigonal bipyramids, corners with two equivalent SGdLu3 trigonal pyramids, edges with three equivalent SGd2Lu3 square pyramids, and edges with two equivalent SGd3Lu2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Lu3+ and two equivalent Gd3+ atoms to form distorted SGd2Lu3 trigonal bipyramids that share corners with two equivalent SGd2Lu3 square pyramids, corners with two equivalent SGd3Lu2 trigonal bipyramids, corners with three equivalent SGdLu3 trigonal pyramids, an edgeedge with one SGd2Lu3 square pyramid, and edges with five SGd3Lu2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Lu3+ and two equivalent Gd3+ atoms to form distorted SGd2Lu3 square pyramids that share corners with six SGd3Lu2 trigonal bipyramids, corners with two equivalent SGdLu3 trigonal pyramids, edges with four equivalent SGd2Lu3 square pyramids, edges with two SGd3Lu2 trigonal bipyramids, and edges with three equivalent SGdLu3 trigonal pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(SiAu)2 by Materials Project

Gd(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent Si4- atoms to form GdSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent GdSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent GdSi8 hexagonal bipyramids. All Gd–Si bond lengths are 3.25 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent GdSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent GdSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.57 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(HO)3 by Materials Project

Gd(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.47 Å) and three longer (2.49 Å) Gd–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Gd3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(IO3)3 by Materials Project

Gd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.76 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.88 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.74 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(CoSi)2 by Materials Project

Gd(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.04 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 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(PO3)3 by Materials Project

Gd(PO3)3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.69 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(IO3)3 by Materials Project

Gd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.81 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(NiAs)2 by Materials Project

Gd(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Gd–As bond lengths are 3.14 Å. Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ni+1.50+, and one As3- atom. The As–As bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(C2N3)3 by Materials Project

Gd(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Gd–N bond distances ranging from 2.48–2.87 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Gd3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to one Gd3+ and two equivalent C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(BiO2)4 by Materials Project

Gd(BiO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Gd–O bond distances ranging from 2.34–2.47 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one BiO7 pentagonal bipyramid, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.34 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.35–2.61 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two Bi+3.25+ atoms to form OGd2Bi2 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with five OGdBi3 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form a mixture of distorted edge and corner-sharing OGdBi3 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.25+ atoms to form distorted OBi4 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form distorted OGdBi3 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with five OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form OGdBi3 tetrahedra that share corners with eleven OGd2Bi2 tetrahedra and edges with five OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.25+ atoms to form OBi4 tetrahedra that share corners with eleven OGd2Bi2 tetrahedra and edges with five OGdBi3 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.25+ atoms to form OBi4 tetrahedra that share corners with fourteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Gd3+ and two Bi+3.25+ atoms to form distorted OGd2Bi2 tetrahedra that share corners with fourteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(CuS)3 by Materials Project

Gd(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent GdS6 octahedra, and edges with six equivalent CuS4 tetrahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Gd–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GdS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent GdS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are three shorter (2.38 Å) and one longer (2.43 Å) Cu–S bond lengths. S2- is bonded in a 6-coordinate geometry to two equivalent Gd3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Ni2B)6 by Materials Project

Gd(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Gd–B bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.18 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.98–2.09 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(BOs)2 by Materials Project

Gd(OsB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms. All Gd–Os bond lengths are 3.02 Å. Os+1.50- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.18 Å) Os–B bond lengths. B is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms.

36 MATERIALS SCIENCE↗