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DOE OSTI2020

Materials Data on Na3(W2O3)2 by Materials Project

Na3(W2O3)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.62 Å. W+2.25+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of distorted edge and corner-sharing ONa3W2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of edge, corner, and face-sharing ONa3W2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo3 by Materials Project

ErCo3 crystallizes in the trigonal R-3m 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 Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.08 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Er–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Er and seven Co atoms to form a mixture of edge, face, and corner-sharing CoEr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Er and six equivalent Co atoms to form CoEr6Co6 cuboctahedra that share corners with twelve equivalent CoEr5Co7 cuboctahedra, edges with six equivalent CoEr6Co6 cuboctahedra, and faces with eighteen equivalent CoEr5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Rb4SnSb6 by Materials Project

Rb4SnSb6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in an octahedral geometry to six Sb1- atoms. There are three shorter (3.69 Å) and three longer (3.90 Å) Rb–Sb bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.82–4.07 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.76–4.20 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.75–4.03 Å. In the fifth Rb1+ site, Rb1+ is bonded in an octahedral geometry to six equivalent Sb1- atoms. All Rb–Sb bond lengths are 3.97 Å. In the sixth Rb1+ site, Rb1+ is bonded to six equivalent Sb1- atoms to form RbSb6 octahedra that share corners with six equivalent SbRb5SnSb pentagonal bipyramids. All Rb–Sb bond lengths are 3.95 Å. In the seventh Rb1+ site, Rb1+ is bonded in a distorted T-shaped geometry to three equivalent Sb1- atoms. All Rb–Sb bond lengths are 3.79 Å. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three Sb1- atoms. There are two shorter (2.88 Å) and one longer (2.89 Å) Sn–Sb bond lengths. There are six inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to five Rb1+, one Sn2+, and one Sb1- atom to form distorted SbRb5SnSb pentagonal bipyramids that share a cornercorner with one RbSb6 octahedra, corners with two equivalent SbRb5SnSb pentagonal bipyramids, and edges with two equivalent SbRb5SnSb pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. The Sb–Sb bond length is 2.79 Å. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Rb1+, one Sn2+, and one Sb1- atom. The Sb–Sb bond length is 2.79 Å. In the third Sb1- site, Sb1- is bonded in a 7-coordinate geometry to four Rb1+ and three Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the fourth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three Rb1+ and three Sb1- atoms. There are one shorter (2.79 Å) and one longer (2.93 Å) Sb–Sb bond lengths. In the fifth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to three Rb1+ and three Sb1- atoms. In the sixth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Rb1+, one Sn2+, and one Sb1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCo5 by Materials Project

UCo5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to fifteen Co atoms. There are a spread of U–Co bond distances ranging from 2.77–2.97 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.74 Å) and twelve longer (3.12 Å) U–Co bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded to four U and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoU4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.97 Å. In the second Co site, Co is bonded to two equivalent U and ten Co atoms to form a mixture of corner, edge, and face-sharing CoU2Co10 cuboctahedra. There are six shorter (2.37 Å) and four longer (2.68 Å) Co–Co bond lengths. In the third Co site, Co is bonded to three equivalent U and nine Co atoms to form distorted CoU3Co9 cuboctahedra that share corners with eighteen CoU4Co8 cuboctahedra, edges with six equivalent CoU3Co9 cuboctahedra, and faces with nineteen CoU4Co8 cuboctahedra. All Co–Co bond lengths are 2.82 Å. In the fourth Co site, Co is bonded to three equivalent U and nine Co atoms to form distorted CoU3Co9 cuboctahedra that share corners with eighteen CoU4Co8 cuboctahedra, edges with six equivalent CoU3Co9 cuboctahedra, and faces with twenty-two CoU4Co8 cuboctahedra. All Co–Co bond lengths are 2.74 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to three equivalent U and thirteen Co atoms. The Co–Co bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cr2(PS4)3 by Materials Project

K3Cr2P3S12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.70 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.59 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.47 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.49 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.13 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two K1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SK2CrP trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the fourth S2- site, S2- is bonded to two K1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SK2CrP trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cr3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Cr3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ho(SiO3)3 by Materials Project

K3Ho(SiO3)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.95 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.34 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.79 Å) and two longer (2.80 Å) K–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.29 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ho3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ho3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCo3 by Materials Project

DyCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Dy–Co bond distances ranging from 2.86–3.10 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Dy–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Dy and seven Co atoms to form CoDy5Co7 cuboctahedra that share corners with seventeen CoDy6Co6 cuboctahedra, edges with eight equivalent CoDy5Co7 cuboctahedra, and faces with fourteen CoDy5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.54 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Dy and six equivalent Co atoms to form CoDy6Co6 cuboctahedra that share corners with twelve equivalent CoDy5Co7 cuboctahedra, edges with six equivalent CoDy6Co6 cuboctahedra, and faces with eighteen equivalent CoDy5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on LaRh3 by Materials Project

Rh3La crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.10–3.43 Å. In the second La site, La is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.11 Å) and twelve longer (3.46 Å) La–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to five La and seven Rh atoms to form a mixture of distorted face, edge, and corner-sharing RhLa5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.66–2.77 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Rh atoms. In the third Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNi3 by Materials Project

YNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.10 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiY5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with twelve equivalent NiY5Ni7 cuboctahedra, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with eighteen equivalent NiY5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuNi4 by Materials Project

PuNi4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 9-coordinate geometry to fourteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.82–2.91 Å. In the second Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.81–3.17 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Pu and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPu4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.50 Å. In the second Ni site, Ni is bonded to four Pu and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPu4Ni8 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pu and nine Ni atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Pu and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(CuO2)3 by Materials Project

Ba2Cu3O6 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. All Ba–O bond lengths are 2.62 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.88 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.88 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5V2Pb3O16 by Materials Project

Pb3Mn5V2O16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.69 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and corners with three equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.11 Å) and three longer (2.21 Å) Mn–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.20+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Mn+3.20+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuNi3 by Materials Project

PuNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.91–3.04 Å. In the second Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.88 Å) and twelve longer (3.21 Å) Pu–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Pu and seven Ni atoms to form a mixture of face, edge, and corner-sharing NiPu5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pu and nine Ni atoms. All Ni–Ni bond lengths are 2.88 Å. In the third Ni site, Ni is bonded to six equivalent Pu and six equivalent Ni atoms to form NiPu6Ni6 cuboctahedra that share corners with twelve equivalent NiPu5Ni7 cuboctahedra, edges with six equivalent NiPu6Ni6 cuboctahedra, and faces with eighteen equivalent NiPu5Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Al7Ag2 by Materials Project

Gd3Ag2Al7 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Gd–Al bond distances ranging from 3.19–3.29 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ag and twelve equivalent Al atoms. All Gd–Ag bond lengths are 3.22 Å. All Gd–Al bond lengths are 3.56 Å. Ag is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Al atoms. There are three shorter (2.71 Å) and three longer (2.78 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to five Gd, two equivalent Ag, and five Al atoms. There are three shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six equivalent Gd and six equivalent Al atoms to form edge-sharing AlGd6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2WO4 by Materials Project

Ag2WO4 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–3.12 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.92 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.38 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.37 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Nd5(FeB)18 by Materials Project

Nd5Fe18B18 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.74–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.69–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–2.93 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.02 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.72–3.16 Å. There are nine inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.24 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.39 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.03–2.39 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.21 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.01–2.18 Å. In the seventh Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. In the eighth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.31 Å. In the ninth Fe+2.17+ site, Fe+2.17+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.35 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the second B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the third B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. In the fourth B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the fifth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the sixth B3- site, B3- is bonded in a 5-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.77 Å. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to two Nd3+, five Fe+2.17+, and one B3- atom. The B–B bond length is 1.76 Å. In the eighth B3- site, B3- is bonded in a 8-coordinate geometry to three Nd3+, five Fe+2.17+, and one B3- atom. In the ninth B3- site, B3- is bonded in a 8-coordinate geometry to two equivalent Nd3+, five Fe+2.17+, and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb by Materials Project

Rb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.71–5.05 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.71–5.04 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.83–5.06 Å. In the fourth Rb site, Rb is bonded in a distorted hexagonal planar geometry to six Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.77–4.90 Å. In the fifth Rb site, Rb is bonded in a 7-coordinate geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.90–5.14 Å. In the sixth Rb site, Rb is bonded in a 8-coordinate geometry to nine Rb atoms. There are one shorter (4.89 Å) and one longer (5.00 Å) Rb–Rb bond lengths. In the seventh Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are one shorter (4.74 Å) and one longer (5.09 Å) Rb–Rb bond lengths. In the eighth Rb site, Rb is bonded in a 9-coordinate geometry to nine Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.66 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–1.92 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.92 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗