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DOE OSTI2020

Materials Data on Ta2Nb3O12 by Materials Project

Ta2Nb3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There is one shorter (1.87 Å) and three longer (1.88 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Nb–O bond distances ranging from 1.87–1.90 Å. In the third Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of Nb–O bond distances ranging from 1.86–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta+4.50+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Ta+4.50+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCoB by Materials Project

TaCoB crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Co and five B atoms. There are a spread of Ta–Co bond distances ranging from 2.65–2.77 Å. There are a spread of Ta–B bond distances ranging from 2.42–2.47 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to seven Co and five B atoms. There are a spread of Ta–Co bond distances ranging from 2.57–2.69 Å. There are a spread of Ta–B bond distances ranging from 2.42–2.45 Å. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Co and five B atoms. There are two shorter (2.64 Å) and four longer (2.67 Å) Ta–Co bond lengths. There are four shorter (2.42 Å) and one longer (2.43 Å) Ta–B bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, two equivalent Co, and four B atoms. Both Co–Co bond lengths are 2.50 Å. There are two shorter (2.11 Å) and two longer (2.26 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ta, two Co, and four B atoms. Both Co–Co bond lengths are 2.42 Å. There are a spread of Co–B bond distances ranging from 2.15–2.32 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, two equivalent Co, and four B atoms. There are two shorter (2.16 Å) and two longer (2.31 Å) Co–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to five Ta and four Co atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Ta and three Co atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Ta and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Zn7O18 by Materials Project

Ta5Zn7O18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ta+4.40+ sites. In the first Ta+4.40+ site, Ta+4.40+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ta–O bond distances ranging from 1.90–2.20 Å. In the second Ta+4.40+ site, Ta+4.40+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four ZnO4 tetrahedra and edges with two equivalent TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.92–2.12 Å. In the third Ta+4.40+ site, Ta+4.40+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ta–O bond distances ranging from 2.00–2.06 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with seven TaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are a spread of Zn–O bond distances ranging from 1.97–2.12 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four TaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. All Zn–O bond lengths are 2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ta+4.40+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ta+4.40+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.40+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta+4.40+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two Ta+4.40+ and two equivalent Zn2+ atoms to form distorted OTa2Zn2 tetrahedra that share corners with two equivalent OTaZn3 tetrahedra and an edgeedge with one OTa2Zn2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ta+4.40+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ta+4.40+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to one Ta+4.40+ and three Zn2+ atoms to form corner-sharing OTaZn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta+4.40+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo3 by Materials Project

Co3Ta crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to fifteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.64–2.83 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and twelve Co atoms. All Ta–Ta bond lengths are 2.99 Å. There are a spread of Ta–Co bond distances ranging from 2.73–2.79 Å. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta and thirteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.64–2.96 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ta and nine Co atoms to form distorted CoTa3Co9 cuboctahedra that share corners with twelve CoTa4Co8 cuboctahedra, edges with six equivalent CoTa3Co9 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.75 Å. In the second Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve CoTa4Co8 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoTa3Co9 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.77 Å. In the fourth Co site, Co is bonded to five Ta and seven Co atoms to form CoTa5Co7 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.29–2.70 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to four Ta and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Au by Materials Project

AuTa2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to three Ta and six Au atoms. There are two shorter (2.80 Å) and one longer (2.96 Å) Ta–Ta bond lengths. There are two shorter (3.01 Å) and four longer (3.12 Å) Ta–Au bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four equivalent Au atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Ta–Au bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ta and five Au atoms. Both Ta–Ta bond lengths are 2.62 Å. There are a spread of Ta–Au bond distances ranging from 2.92–2.94 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to eight Ta and four equivalent Au atoms to form distorted edge-sharing AuTa8Au4 cuboctahedra. All Au–Au bond lengths are 2.78 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to ten Ta and two Au atoms. The Au–Au bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4FeTe4 by Materials Project

Ta4FeTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4FeTe4 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.59 Å. There are two shorter (2.86 Å) and two longer (2.95 Å) Ta–Te bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.96 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.96 Å) Ta–Te bond lengths. Fe is bonded in a 10-coordinate geometry to eight Ta and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.43 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. The Te–Ta bond length is 2.86 Å. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Hg2F11 by Materials Project

Ta2Hg2F11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.88–2.09 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and three F1- atoms. The Hg–Hg bond length is 2.74 Å. There are a spread of Hg–F bond distances ranging from 2.81–2.96 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.68 Å. Both Hg–F bond lengths are 3.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3V3(Ni10B3)4 by Materials Project

Ta3V3(Ni10B3)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form distorted face-sharing TaNi12 cuboctahedra. All Ta–Ni bond lengths are 2.55 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form distorted face-sharing TaNi12 cuboctahedra. There are three shorter (2.54 Å) and nine longer (2.55 Å) Ta–Ni bond lengths. In the third Ta site, Ta is bonded to sixteen Ni atoms to form distorted face-sharing TaNi16 tetrahedra. There are four shorter (2.48 Å) and twelve longer (2.88 Å) Ta–Ni bond lengths. There are three inequivalent V sites. In the first V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are one shorter (2.39 Å) and three longer (2.41 Å) V–Ni bond lengths. In the second V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are three shorter (2.39 Å) and one longer (2.40 Å) V–Ni bond lengths. In the third V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) V–Ni bond lengths. There are fourteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two B atoms. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two B atoms. Both Ni–B bond lengths are 2.06 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the seventh Ni site, Ni is bonded to one Ta and three B atoms to form distorted NiTaB3 tetrahedra that share corners with six NiTaB3 tetrahedra and edges with three NiVB3 tetrahedra. All Ni–B bond lengths are 2.11 Å. In the eighth Ni site, Ni is bonded to one V and three B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. There are one shorter (2.11 Å) and two longer (2.13 Å) Ni–B bond lengths. In the ninth Ni site, Ni is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. In the tenth Ni site, Ni is bonded to one Ta and three equivalent B atoms to form NiTaB3 tetrahedra that share corners with six NiTaB3 tetrahedra and edges with three equivalent NiVB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the eleventh Ni site, Ni is bonded to one V and three B atoms to form NiVB3 tetrahedra that share corners with six NiVB3 tetrahedra and edges with three NiTaB3 tetrahedra. All Ni–B bond lengths are 2.14 Å. In the twelfth Ni site, Ni is bonded to one V and three B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. There are one shorter (2.11 Å) and two longer (2.14 Å) Ni–B bond lengths. In the thirteenth Ni site, Ni is bonded to one V and three equivalent B atoms to form NiVB3 tetrahedra that share corners with six NiVB3 tetrahedra and edges with three equivalent NiTaB3 tetrahedra. All Ni–B bond lengths are 2.15 Å. In the fourteenth Ni site, Ni is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the fourth B site, B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Te5Pd3 by Materials Project

Ta2Pd3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Pd3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.84–3.05 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Ta and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.65–2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. Both Pd–Pd bond lengths are 2.71 Å. There are a spread of Pd–Te bond distances ranging from 2.68–3.09 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.68–3.06 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to two Ta and two equivalent Pd atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta7(P2O7)8 by Materials Project

Ta7(P2O7)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ta+4.57+ sites. In the first Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the second Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In the third Ta+4.57+ site, Ta+4.57+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ta–O bond lengths are 2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There is three shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta+4.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Pb11O26 by Materials Project

Ta5Pb11O26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–48°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the third Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent Pb+2.55+ sites. In the first Pb+2.55+ site, Pb+2.55+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six TaO6 octahedra. There are two shorter (2.52 Å) and six longer (2.79 Å) Pb–O bond lengths. In the second Pb+2.55+ site, Pb+2.55+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.03 Å. In the third Pb+2.55+ site, Pb+2.55+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.06 Å. In the fourth Pb+2.55+ site, Pb+2.55+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.62 Å) and two longer (2.93 Å) Pb–O bond lengths. In the fifth Pb+2.55+ site, Pb+2.55+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.18 Å) and four longer (2.19 Å) Pb–O bond lengths. In the sixth Pb+2.55+ site, Pb+2.55+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta+4.80+ and two Pb+2.55+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.80+ and two Pb+2.55+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.55+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta+4.80+ and two Pb+2.55+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the ninth O2- site, O2- is bonded to four Pb+2.55+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3NdTaAl3O12 by Materials Project

Sr3NdTaAl3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.03 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.48–3.11 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Ta atoms. In the sixth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the seventh O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, one Ta, and one Al atom. In the tenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the twelfth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with eight OSr3NdAl2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Sr, one Nd, and two Ta atoms. In the fourteenth O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with five OSr4Al2 octahedra, edges with two OSr3NdAl2 octahedra, and faces with six OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent Nd, one Ta, and one Al atom. In the nineteenth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with nine OSr4Al2 octahedra, edges with two equivalent OSr3NdAl2 octahedra, and faces with two OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the twentieth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two Al atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the twenty-second O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with four OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twenty-third O site, O is bonded to three Sr, one Nd, and two Al atoms to form distorted OSr3NdAl2 octahedra that share corners with four OSr4Al2 octahedra, an edgeedge with one OSr3NdAl2 octahedra, and faces with five OSr4Al2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSiRu by Materials Project

TaRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.79–2.88 Å. There are a spread of Ta–Si bond distances ranging from 2.67–2.85 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Ta–Ru bond lengths. There are a spread of Ta–Si bond distances ranging from 2.59–2.68 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.84 Å) and two longer (2.88 Å) Ta–Ru bond lengths. There are a spread of Ta–Si bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Ta, two equivalent Ru, and four Si atoms. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.47 Å) and two longer (2.49 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Ta, one Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCoNi2 by Materials Project

TaCoNi2 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four Co and eight Ni atoms to form TaCo4Ni8 cuboctahedra that share corners with four equivalent NiTa4Co4Ni4 cuboctahedra, corners with six equivalent TaCo4Ni8 cuboctahedra, corners with eight CoTa4Co2Ni6 cuboctahedra, edges with four CoTa4Co2Ni6 cuboctahedra, edges with fourteen NiTa4Co4Ni4 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, faces with eight TaCo4Ni8 cuboctahedra, and faces with eight NiTa4Co4Ni4 cuboctahedra. All Ta–Co bond lengths are 2.59 Å. There are four shorter (2.61 Å) and four longer (2.62 Å) Ta–Ni bond lengths. In the second Ta site, Ta is bonded to four Co and eight Ni atoms to form TaCo4Ni8 cuboctahedra that share corners with six equivalent TaCo4Ni8 cuboctahedra, corners with twelve NiTa4Co2Ni6 cuboctahedra, edges with eight CoTa4Co2Ni6 cuboctahedra, edges with ten NiTa4Co4Ni4 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, faces with eight TaCo4Ni8 cuboctahedra, and faces with eight NiTa4Co4Ni4 cuboctahedra. All Ta–Co bond lengths are 2.61 Å. There are a spread of Ta–Ni bond distances ranging from 2.58–2.62 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted CoTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with four equivalent NiTa4Co4Ni4 cuboctahedra, corners with ten CoTa4Co2Ni6 cuboctahedra, edges with two equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with ten NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.73 Å) Co–Co bond lengths. There are a spread of Co–Ni bond distances ranging from 2.50–2.68 Å. In the second Co site, Co is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted CoTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with four equivalent NiTa4Co4Ni4 cuboctahedra, corners with ten CoTa4Co2Ni6 cuboctahedra, edges with two equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with ten NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.50–2.68 Å. In the third Co site, Co is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted CoTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with four equivalent NiTa4Co4Ni4 cuboctahedra, corners with ten CoTa4Co2Ni6 cuboctahedra, edges with two equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with ten NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra. Both Co–Ta bond lengths are 2.61 Å. There are one shorter (2.51 Å) and one longer (2.73 Å) Co–Co bond lengths. There are a spread of Co–Ni bond distances ranging from 2.50–2.68 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta, four Co, and four Ni atoms to form NiTa4Co4Ni4 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with six equivalent NiTa4Co4Ni4 cuboctahedra, corners with eight CoTa4Co2Ni6 cuboctahedra, edges with four CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with eight NiTa4Co2Ni6 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted NiTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with fourteen NiTa4Co2Ni6 cuboctahedra, edges with four equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with eight NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with eight CoTa4Co2Ni6 cuboctahedra, and faces with eight NiTa4Co4Ni4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.72 Å. In the third Ni site, Ni is bonded to four Ta, two equivalent Co, and six Ni atoms to form distorted NiTa4Co2Ni6 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with fourteen NiTa4Co2Ni6 cuboctahedra, edges with four equivalent CoTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with eight NiTa4Co4Ni4 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with eight CoTa4Co2Ni6 cuboctahedra, and faces with eight NiTa4Co4Ni4 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.69 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Ta, four Co, and four Ni atoms to form distorted NiTa4Co4Ni4 cuboctahedra that share corners with four equivalent TaCo4Ni8 cuboctahedra, corners with fourteen NiTa4Co2Ni6 cuboctahedra, edges with four NiTa4Co2Ni6 cuboctahedra, edges with six TaCo4Ni8 cuboctahedra, edges with eight CoTa4Co2Ni6 cuboctahedra, faces with four TaCo4Ni8 cuboctahedra, faces with four CoTa4Co2Ni6 cuboctahedra, and faces with twelve NiTa4Co4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaReSi by Materials Project

TaReSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are a spread of Ta–Re bond distances ranging from 2.79–2.88 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.97 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to six Re and five Si atoms. There are a spread of Ta–Re bond distances ranging from 2.91–3.20 Å. There are three shorter (2.65 Å) and two longer (2.70 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 9-coordinate geometry to six Re and five Si atoms. There are four shorter (2.87 Å) and two longer (3.12 Å) Ta–Re bond lengths. There are two shorter (2.67 Å) and three longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to six Ta, two equivalent Re, and four Si atoms. Both Re–Re bond lengths are 2.94 Å. There are two shorter (2.52 Å) and two longer (2.57 Å) Re–Si bond lengths. In the second Re site, Re is bonded in a 8-coordinate geometry to six Ta, three Re, and four Si atoms. There are one shorter (2.98 Å) and one longer (3.03 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(Co52B15)2 by Materials Project

Ta11(Co52B15)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Ta–Co bond lengths are 2.44 Å. In the second Ta site, Ta is bonded in a distorted tetrahedral geometry to four Co atoms. All Ta–Co bond lengths are 2.44 Å. In the third Ta site, Ta is bonded in a distorted cuboctahedral geometry to twelve Co atoms. All Ta–Co bond lengths are 2.58 Å. There are sixteen inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. In the second Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.52 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Co–B bond lengths. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the fourth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.52 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.48 Å. Both Co–B bond lengths are 2.09 Å. In the sixth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the seventh Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.48 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Co–B bond lengths. In the eighth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the ninth Co site, Co is bonded in a 2-coordinate geometry to one Ta and two B atoms. Both Co–B bond lengths are 2.09 Å. In the tenth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the eleventh Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the twelfth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.07 Å) and one longer (2.08 Å) Co–B bond lengths. In the thirteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fourteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are one shorter (2.07 Å) and two longer (2.08 Å) Co–B bond lengths. In the sixteenth Co site, Co is bonded in a cuboctahedral geometry to twelve Co atoms. There are seven inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the fourth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the fifth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the sixth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the seventh B site, B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3SiNi8 by Materials Project

Ta3Ni8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to twelve Ni and three equivalent Si atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.82 Å. All Ta–Si bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ta–Ni bond distances ranging from 2.74–2.79 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ni and one Si atom. There are a spread of Ta–Ni bond distances ranging from 2.69–2.92 Å. The Ta–Si bond length is 2.91 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ta, six Ni, and three equivalent Si atoms to form NiTa3Si3Ni6 cuboctahedra that share corners with twelve NiTa4Si2Ni6 cuboctahedra, edges with six equivalent NiTa3Si3Ni6 cuboctahedra, and faces with twenty NiTa6Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.76 Å. In the second Ni site, Ni is bonded to six Ta and six Ni atoms to form NiTa6Ni6 cuboctahedra that share corners with twelve NiTa5SiNi6 cuboctahedra, edges with six equivalent NiTa6Ni6 cuboctahedra, and faces with twenty NiTa3Si3Ni6 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.38 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Si atoms to form distorted NiTa4Si2Ni6 cuboctahedra that share corners with eighteen NiTa3Si3Ni6 cuboctahedra, edges with six NiTa4Si2Ni6 cuboctahedra, and faces with eighteen NiTa3Si3Ni6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.91 Å. In the fourth Ni site, Ni is bonded to five Ta, six Ni, and one Si atom to form NiTa5SiNi6 cuboctahedra that share corners with eighteen NiTa3Si3Ni6 cuboctahedra, edges with six NiTa4Si2Ni6 cuboctahedra, and faces with eighteen NiTa3Si3Ni6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.56 Å. Si is bonded in a 10-coordinate geometry to four Ta and twelve Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ca2Ta3O15 by Materials Project

Ba5Ca2Ta3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.12 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.11 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ta–O bond lengths. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ta–O bond distances ranging from 1.92–2.31 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.15 Å) Ta–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the third O site, O is bonded to four equivalent Ba and two Ta atoms to form a mixture of distorted face and corner-sharing OBa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the sixth O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the seventh O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Ta atoms.

36 MATERIALS SCIENCE↗