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DOE OSTI2020

Materials Data on MoRh by Materials Project

MoRh is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mo is bonded to four equivalent Mo and eight equivalent Rh atoms to form MoMo4Rh8 cuboctahedra that share corners with eight equivalent RhMo8Rh4 cuboctahedra, corners with ten equivalent MoMo4Rh8 cuboctahedra, edges with six equivalent MoMo4Rh8 cuboctahedra, edges with twelve equivalent RhMo8Rh4 cuboctahedra, faces with eight equivalent RhMo8Rh4 cuboctahedra, and faces with twelve equivalent MoMo4Rh8 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.72–2.80 Å. Rh is bonded to eight equivalent Mo and four equivalent Rh atoms to form RhMo8Rh4 cuboctahedra that share corners with eight equivalent MoMo4Rh8 cuboctahedra, corners with ten equivalent RhMo8Rh4 cuboctahedra, edges with six equivalent RhMo8Rh4 cuboctahedra, edges with twelve equivalent MoMo4Rh8 cuboctahedra, faces with eight equivalent MoMo4Rh8 cuboctahedra, and faces with twelve equivalent RhMo8Rh4 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.79 Å) Rh–Rh bond lengths.

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Materials Data on CeAl4Co by Materials Project

CeCoAl4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to one Co and twelve Al atoms. The Ce–Co bond length is 2.88 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.25 Å. Co is bonded in a 9-coordinate geometry to one Ce and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.32–2.60 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ce, two equivalent Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Al atoms.

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Materials Data on CdAu by Materials Project

AuCd is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Au is bonded in a 8-coordinate geometry to eight equivalent Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.97–3.03 Å. Cd is bonded in a 8-coordinate geometry to eight equivalent Au atoms.

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Materials Data on CuSiO3 by Materials Project

CuSiO3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuSiO3 sheet oriented in the (0, 1, 0) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom.

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Materials Data on AlPt2 by Materials Project

AlPt2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.89 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four Al atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Pt–Al bond lengths. In the third Pt site, Pt is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.62–2.87 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to six Al atoms. There are four shorter (2.70 Å) and two longer (2.76 Å) Pt–Al bond lengths. In the fifth Pt site, Pt is bonded in a 12-coordinate geometry to six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.99 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Pt atoms to form a mixture of corner and face-sharing AlPt12 cuboctahedra. In the second Al site, Al is bonded in a 10-coordinate geometry to ten Pt atoms. In the third Al site, Al is bonded in a distorted body-centered cubic geometry to eight Pt atoms.

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Materials Data on Co2CuGe2 by Materials Project

Co2CuGe2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to two equivalent Co, four equivalent Cu, and five Ge atoms. Both Co–Co bond lengths are 2.59 Å. All Co–Cu bond lengths are 2.54 Å. There are a spread of Co–Ge bond distances ranging from 2.38–2.52 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to four Co and six Ge atoms. Both Co–Co bond lengths are 2.51 Å. There are two shorter (2.39 Å) and four longer (2.44 Å) Co–Ge bond lengths. Cu is bonded to four equivalent Co, two equivalent Cu, and six Ge atoms to form a mixture of corner, edge, and face-sharing CuCo4Cu2Ge6 cuboctahedra. Both Cu–Cu bond lengths are 2.51 Å. There are four shorter (2.65 Å) and two longer (2.82 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Co and two equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Co and four equivalent Cu atoms.

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Materials Data on TbInCo2 by Materials Project

TbCo2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Tb–Co bond distances ranging from 2.64–3.10 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Tb–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 3-coordinate geometry to three equivalent Tb, four equivalent Co, and two equivalent In atoms. All Co–Co bond lengths are 2.46 Å. Both Co–In bond lengths are 2.74 Å. In the second Co site, Co is bonded to four equivalent Tb, six Co, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing CoTb4In2Co6 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. Both Co–In bond lengths are 2.80 Å. In is bonded in a 12-coordinate geometry to six equivalent Tb, four Co, and two equivalent In atoms. Both In–In bond lengths are 3.33 Å.

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Materials Data on CaIn4Ir by Materials Project

CaIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to one Ir and twelve In atoms. The Ca–Ir bond length is 3.06 Å. There are a spread of Ca–In bond distances ranging from 3.33–3.76 Å. Ir is bonded in a 9-coordinate geometry to one Ca and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.65–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a linear geometry to two equivalent Ca and two equivalent Ir atoms. In the second In site, In is bonded in a 2-coordinate geometry to four equivalent Ca and two equivalent Ir atoms. In the third In site, In is bonded in a distorted square co-planar geometry to two equivalent Ca and two equivalent Ir atoms.

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Materials Data on Fe2CuGe2 by Materials Project

CuFe2Ge2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to two equivalent Fe, four equivalent Cu, and five Ge atoms. Both Fe–Fe bond lengths are 2.62 Å. All Fe–Cu bond lengths are 2.58 Å. There are a spread of Fe–Ge bond distances ranging from 2.39–2.49 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to four Fe and six Ge atoms. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.42 Å) and four longer (2.49 Å) Fe–Ge bond lengths. Cu is bonded to four equivalent Fe, two equivalent Cu, and six Ge atoms to form a mixture of corner, edge, and face-sharing CuFe4Cu2Ge6 cuboctahedra. Both Cu–Cu bond lengths are 2.48 Å. There are four shorter (2.68 Å) and two longer (2.83 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Fe and two equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Fe and four equivalent Cu atoms.

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Materials Data on LaInNi2 by Materials Project

LaNi2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to seven Ni and six equivalent In atoms. There are a spread of La–Ni bond distances ranging from 2.72–3.13 Å. There are four shorter (3.39 Å) and two longer (3.46 Å) La–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent La, four equivalent Ni, and two equivalent In atoms. All Ni–Ni bond lengths are 2.57 Å. Both Ni–In bond lengths are 2.66 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing NiLa4In2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.64 Å. Both Ni–In bond lengths are 2.78 Å. In is bonded in a 12-coordinate geometry to six equivalent La and four Ni atoms.

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Materials Data on CaIn4Rh by Materials Project

CaRhIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to one Rh and twelve In atoms. The Ca–Rh bond length is 3.08 Å. There are a spread of Ca–In bond distances ranging from 3.32–3.75 Å. Rh is bonded in a 9-coordinate geometry to one Ca and eight In atoms. There are a spread of Rh–In bond distances ranging from 2.64–2.92 Å. There are three inequivalent In sites. In the first In site, In is bonded in a linear geometry to two equivalent Ca and two equivalent Rh atoms. In the second In site, In is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca and two equivalent Rh atoms. In the third In site, In is bonded in a 2-coordinate geometry to four equivalent Ca and two equivalent Rh atoms.

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Materials Data on CuGeO3 by Materials Project

CuGeO3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuGeO3 sheet oriented in the (0, 1, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom.

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Materials Data on SrIn4Ir by Materials Project

SrIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to one Ir and twelve In atoms. The Sr–Ir bond length is 3.23 Å. There are a spread of Sr–In bond distances ranging from 3.43–3.77 Å. Ir is bonded in a 9-coordinate geometry to one Sr and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.92 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Ir, and six In atoms. There are a spread of In–In bond distances ranging from 3.20–3.40 Å. In the second In site, In is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr, two equivalent Ir, and four equivalent In atoms. In the third In site, In is bonded in a linear geometry to two equivalent Sr, two equivalent Ir, and four equivalent In atoms.

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Materials Data on GaPt2 by Materials Project

GaPt2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pt and six Ga atoms to form distorted PtGa6Pt4 cuboctahedra that share corners with two equivalent PtGa6Pt4 cuboctahedra, corners with four equivalent GaPt12 cuboctahedra, and faces with two equivalent PtGa6Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. There are four shorter (2.72 Å) and two longer (2.79 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four Ga atoms. There are four shorter (2.80 Å) and four longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.63–2.93 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six Ga atoms. There are two shorter (2.84 Å) and two longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.56–3.02 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to four Pt and five Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.62–2.91 Å. In the fifth Pt site, Pt is bonded in a distorted square co-planar geometry to four Pt and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.75 Å) Pt–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pt atoms. In the second Ga site, Ga is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with two equivalent GaPt12 cuboctahedra, corners with four equivalent PtGa6Pt4 cuboctahedra, and faces with two equivalent GaPt12 cuboctahedra. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pt atoms.

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Materials Data on BaDyFe2O5 by Materials Project

BaDyFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.17 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Dy–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Ba2Ho2Co4O11 by Materials Project

Ba2Ho2Co4O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.73–3.08 Å. Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.45–2.67 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.84–2.11 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Co–O bond distances ranging from 1.89–2.14 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Co–O bond distances ranging from 1.84–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ho3+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms.

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Materials Data on Te2AuI by Materials Project

AuTe2I crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Au5+ is bonded in a distorted square co-planar geometry to four equivalent Te2- and two equivalent I1- atoms. All Au–Te bond lengths are 2.74 Å. Both Au–I bond lengths are 3.44 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Au5+ and four equivalent I1- atoms. There are two shorter (3.76 Å) and two longer (3.99 Å) Te–I bond lengths. I1- is bonded in a 12-coordinate geometry to two equivalent Au5+ and eight equivalent Te2- atoms.

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Materials Data on CaThBr6 by Materials Project

CaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two CaThBr6 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.85–3.19 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.93–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Th4+ atom.

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