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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3(Ga2Cu)2 by Materials Project

Y3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.92 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.96 Å) and three longer (3.09 Å) Y–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.98 Å) and three longer (3.11 Å) Y–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fifth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are six shorter (2.98 Å) and three longer (3.35 Å) Y–Ga bond lengths. In the sixth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 2.97–3.34 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Ga2Cu)2 by Materials Project

Ho3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.94 Å) and three longer (3.12 Å) Ho–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.35 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.95 Å) and three longer (3.13 Å) Ho–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.36 Å) Ho–Ga bond lengths. In the fifth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.33 Å. In the sixth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.16 Å. There are a spread of Ho–Ga bond distances ranging from 2.96–3.33 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.51 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.52 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. All Cu–Cu bond lengths are 2.51 Å. The Cu–Ga bond length is 3.23 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. The Cu–Ga bond length is 3.24 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Ga2Cu)2 by Materials Project

Dy3(CuGa2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to five Cu and seven Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.99–3.21 Å. There are a spread of Dy–Ga bond distances ranging from 3.00–3.24 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Cu and eight Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.98–3.24 Å. There are a spread of Dy–Ga bond distances ranging from 3.02–3.20 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are one shorter (3.12 Å) and two longer (3.22 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.00–3.21 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are a spread of Dy–Cu bond distances ranging from 3.00–3.20 Å. There are a spread of Dy–Ga bond distances ranging from 3.04–3.23 Å. In the fifth Dy site, Dy is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.04–3.22 Å. In the sixth Dy site, Dy is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.04–3.23 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. The Cu–Cu bond length is 2.60 Å. There are two shorter (2.52 Å) and one longer (2.79 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.51–2.79 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.52–2.80 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.53 Å) and one longer (2.82 Å) Cu–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. The Ga–Ga bond length is 2.55 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Cu(SO)2 by Materials Project

CuGa2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form CuS2O4 octahedra that share corners with four equivalent CuS2O4 octahedra and corners with eight equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.46 Å. All Cu–O bond lengths are 2.03 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CuS2O4 octahedra, corners with four equivalent GaS4 tetrahedra, and edges with four equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ga–S bond lengths are 2.41 Å. S2- is bonded in a 5-coordinate geometry to one Cu2+ and four equivalent Ga3+ atoms. O2- is bonded in a linear geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Cu(SeO3)4 by Materials Project

CuGa2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuGa2(SeO3)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cu–O bond distances ranging from 2.00–2.48 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Ga3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Ga3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗