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DOE OSTI2020

Materials Data on Fe2CuAs2(HO5)2 by Materials Project

Fe2CuAs2(HO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.95–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is three shorter (1.71 Å) and one longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Cu2+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4MgFe(PO4)3 by Materials Project

Na4MgFe(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Na–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.13 Å) Mg–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.10 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Mg2+, and one P5+ atom to form distorted ONa3MgP trigonal bipyramids that share corners with six equivalent ONa3FeP trigonal bipyramids, an edgeedge with one ONa3FeP trigonal bipyramid, and faces with two equivalent ONa3MgP trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+, one Fe3+, and one P5+ atom to form distorted ONa3FeP trigonal bipyramids that share corners with six equivalent ONa3MgP trigonal bipyramids, an edgeedge with one ONa3MgP trigonal bipyramid, and faces with two equivalent ONa3FeP trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe2Bi2PbO9 by Materials Project

TiFe2PbBi2O9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are three shorter (1.88 Å) and three longer (2.16 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are three shorter (1.88 Å) and three longer (2.19 Å) Ti–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.98 Å) and three longer (2.16 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (1.99 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are three shorter (2.01 Å) and three longer (2.12 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are three shorter (1.97 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.56 Å) and three longer (2.63 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (2.63 Å) Pb–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.56 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.60 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.57 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.64 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Ni3H4(Se3O10)2 by Materials Project

Fe2Ni3H4(Se3O10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe2Ni3H4(Se3O10)2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ni–O bond distances ranging from 2.05–2.17 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ni+3.33+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni+3.33+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one Ni+3.33+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ni+3.33+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Fe(BiO3)5 by Materials Project

Bi5Ti3FeO15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.38 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.44 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.60 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.55 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.56 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.71 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms to form distorted corner-sharing OTiFeBi2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2CoO6 by Materials Project

Li3Fe2CoO6 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There is two shorter (1.96 Å) and four longer (1.97 Å) Co–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3FeF6 by Materials Project

Cs3FeF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent FeF6 octahedra. All Cs–F bond lengths are 3.42 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.83 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.97 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2VFeO6 by Materials Project

Ba2VFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All V–O bond lengths are 1.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.08 Å) and four longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one V5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one V5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(FeSb3)4 by Materials Project

NdFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent Sb+1.25- atoms to form NdSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Nd–Sb bond lengths are 3.41 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent NdSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.98 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(FeAs3)4 by Materials Project

LaFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent As+1.25- atoms to form LaAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All La–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent LaAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one La3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(FeSb3)4 by Materials Project

LaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent Sb+1.25- atoms to form LaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All La–Sb bond lengths are 3.42 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent LaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one La3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(FeAs3)4 by Materials Project

CeFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent As+1.25- atoms to form CeAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Ce–As bond lengths are 3.13 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent CeAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.35 Å. As+1.25- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(FeSb3)4 by Materials Project

YbFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent Sb+1.25- atoms to form YbSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Yb–Sb bond lengths are 3.41 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent YbSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.55 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.98 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(FeSb3)4 by Materials Project

CeFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent Sb+1.25- atoms to form CeSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ce–Sb bond lengths are 3.40 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.54 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeSb3)4 by Materials Project

PrFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent Sb+1.25- atoms to form PrSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Pr–Sb bond lengths are 3.42 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(FeAs3)4 by Materials Project

Nd(FeAs3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent As+1.25- atoms to form NdAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Nd–As bond lengths are 3.15 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent NdAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–As bond lengths are 2.36 Å. As+1.25- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.61 Å) and one longer (2.64 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeAs3)4 by Materials Project

PrFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent As+1.25- atoms to form PrAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Pr–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent PrAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlFeB2(PbO4)2 by Materials Project

FeAlB2(PbO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded to one Fe3+, one Al3+, and two equivalent Pb2+ atoms to form distorted corner-sharing OAlFePb2 tetrahedra.

36 MATERIALS SCIENCE↗