Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ta”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLa2TaTi2O12 by Materials Project

NaLa2Ti2TaO12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaLa2Ti2TaO12 sheet oriented in the (0, 0, 1) direction. Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.78 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.15 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.80 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.46 Å. Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.76–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Ti atom. In the third O site, O is bonded to four equivalent La, one Ti, and one Ta atom to form a mixture of distorted edge and corner-sharing OLa4TaTi octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent La and two Ti atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the seventh O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the eighth O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 trigonal pyramids. In the ninth O site, O is bonded in a T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaTa by Materials Project

PaTa is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Ta atoms to form PaPa6Ta6 cuboctahedra that share corners with eighteen equivalent PaPa6Ta6 cuboctahedra, edges with six equivalent PaPa6Ta6 cuboctahedra, edges with twelve equivalent TaPa6Ta6 cuboctahedra, faces with eight equivalent PaPa6Ta6 cuboctahedra, and faces with twelve equivalent TaPa6Ta6 cuboctahedra. All Pa–Pa bond lengths are 3.07 Å. All Pa–Ta bond lengths are 3.22 Å. Ta is bonded to six equivalent Pa and six equivalent Ta atoms to form TaPa6Ta6 cuboctahedra that share corners with eighteen equivalent TaPa6Ta6 cuboctahedra, edges with six equivalent TaPa6Ta6 cuboctahedra, edges with twelve equivalent PaPa6Ta6 cuboctahedra, faces with eight equivalent TaPa6Ta6 cuboctahedra, and faces with twelve equivalent PaPa6Ta6 cuboctahedra. All Ta–Ta bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cr3N by Materials Project

Cr3Ta3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent N atoms. There are two shorter (2.79 Å) and four longer (2.91 Å) Ta–Cr bond lengths. Both Ta–N bond lengths are 2.17 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with six equivalent CrTa6Cr6 cuboctahedra, edges with six equivalent NTa6 octahedra, and faces with fourteen CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form distorted CrTa6Cr6 cuboctahedra that share corners with nine CrTa6Cr6 cuboctahedra, corners with three equivalent NTa6 octahedra, faces with thirteen CrTa6Cr6 cuboctahedra, and faces with three equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cr–Cr bond lengths are 2.55 Å. N is bonded to six equivalent Ta atoms to form NTa6 octahedra that share corners with six equivalent CrTa6Cr6 cuboctahedra, corners with six equivalent NTa6 octahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with six equivalent CrTa6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Pt by Materials Project

Ta3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to eight equivalent Ta and four equivalent Pt atoms to form distorted TaTa8Pt4 cuboctahedra that share corners with twelve equivalent TaTa8Pt4 cuboctahedra, edges with eight equivalent PtTa12 cuboctahedra, edges with sixteen equivalent TaTa8Pt4 cuboctahedra, faces with four equivalent PtTa12 cuboctahedra, and faces with fourteen equivalent TaTa8Pt4 cuboctahedra. All Ta–Ta bond lengths are 2.92 Å. All Ta–Pt bond lengths are 2.92 Å. Pt is bonded to twelve equivalent Ta atoms to form PtTa12 cuboctahedra that share corners with twelve equivalent PtTa12 cuboctahedra, edges with twenty-four equivalent TaTa8Pt4 cuboctahedra, faces with six equivalent PtTa12 cuboctahedra, and faces with twelve equivalent TaTa8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFeB by Materials Project

TaFeB crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Fe and five B atoms. There are two shorter (2.63 Å) and four longer (2.67 Å) Ta–Fe bond lengths. There are four shorter (2.41 Å) and one longer (2.46 Å) Ta–B bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Ta, two equivalent Fe, and four B atoms. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.15 Å) and two longer (2.32 Å) Fe–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Fe atoms. In the second B site, B is bonded in a 9-coordinate geometry to six equivalent Ta and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFe4Si by Materials Project

TaFe4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Ta–Fe bond distances ranging from 2.74–2.86 Å. The Ta–Si bond length is 2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Si atoms to form FeFe6Si6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6Si3 cuboctahedra, edges with six equivalent FeFe6Si6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.32 Å. All Fe–Si bond lengths are 2.80 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6Si3 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeFe6Si6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Si atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with eighteen FeFe6Si6 cuboctahedra, edges with six equivalent FeTa3Fe6Si3 cuboctahedra, and faces with eighteen FeFe6Si6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.45 Å) Fe–Fe bond lengths. There are one shorter (2.64 Å) and two longer (2.77 Å) Fe–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Ta and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ta2O9 by Materials Project

La2Ta2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.42–2.63 Å. Ta is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ta–O bond distances ranging from 1.92–2.22 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent La and two equivalent Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Ta atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to three equivalent La and one Ta atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Bi by Materials Project

Ta3Bi is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to eight equivalent Ta and four equivalent Bi atoms to form distorted TaTa8Bi4 cuboctahedra that share corners with twelve equivalent TaTa8Bi4 cuboctahedra, edges with eight equivalent BiTa12 cuboctahedra, edges with sixteen equivalent TaTa8Bi4 cuboctahedra, faces with four equivalent BiTa12 cuboctahedra, and faces with fourteen equivalent TaTa8Bi4 cuboctahedra. All Ta–Ta bond lengths are 3.03 Å. All Ta–Bi bond lengths are 3.03 Å. Bi is bonded to twelve equivalent Ta atoms to form BiTa12 cuboctahedra that share corners with twelve equivalent BiTa12 cuboctahedra, edges with twenty-four equivalent TaTa8Bi4 cuboctahedra, faces with six equivalent BiTa12 cuboctahedra, and faces with twelve equivalent TaTa8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaRu3 by Materials Project

TaRu3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to six equivalent Ta and six equivalent Ru atoms to form distorted TaTa6Ru6 cuboctahedra that share corners with six equivalent TaTa6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent TaTa6Ru6 cuboctahedra, edges with twelve equivalent RuTa3Ru9 cuboctahedra, faces with six equivalent TaTa6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ta–Ta bond lengths are 2.78 Å. All Ta–Ru bond lengths are 2.88 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent TaTa6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent TaTa6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent Ta and nine Ru atoms to form distorted RuTa3Ru9 cuboctahedra that share corners with eighteen equivalent RuTa3Ru9 cuboctahedra, edges with six equivalent TaTa6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent TaTa6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to twelve O2- atoms to form distorted GdO12 cuboctahedra that share corners with two equivalent GdO12 cuboctahedra, faces with two equivalent GdO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.51–2.97 Å. In the second Gd3+ site, Gd3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.49–2.83 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and a faceface with one GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and a faceface with one GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ta–O bond distances ranging from 1.96–1.99 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Gd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Gd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Gd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTa3 by Materials Project

LaTa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to twelve equivalent Ta atoms to form a mixture of distorted face and corner-sharing LaTa12 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.35 Å) La–Ta bond lengths. Ta is bonded in a 12-coordinate geometry to four equivalent La and six equivalent Ta atoms. There are two shorter (2.74 Å) and four longer (3.00 Å) Ta–Ta bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAl2Ni9 by Materials Project

TaNi9Al2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.57 Å) Ta–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. All Ni–Al bond lengths are 2.48 Å. In the fifth Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.54 Å. In the sixth Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa4Ni8 cuboctahedra, a faceface with one TaNi12 cuboctahedra, faces with five equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi6Mo by Materials Project

TaMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.55–2.63 Å. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with two equivalent MoNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.55–2.61 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are two shorter (2.56 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent MoNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent MoNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.59 Å. In the fourth Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.60 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaTaCoO6 by Materials Project

SrLaTaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.12 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are nine shorter (2.84 Å) and three longer (2.86 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two CoO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.87 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.82–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are six shorter (2.84 Å) and six longer (2.85 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.87 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.83–2.86 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.83–2.85 Å. In the sixth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with two TaO6 octahedra, and faces with six CoO6 octahedra. There are nine shorter (2.84 Å) and three longer (2.85 Å) La–O bond lengths. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.93 Å) and three longer (2.05 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ta–O bond length. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–O bond lengths are 1.98 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ta–O bond length. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–O bond lengths are 1.98 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (2.00 Å) Ta–O bond length. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.02 Å) and three longer (2.06 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Co–O bond lengths are 2.04 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.04 Å) and three longer (2.05 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.04 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.04 Å) and three longer (2.05 Å) Co–O bond lengths. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.98 Å) and three longer (2.06 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ta5+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded to one Sr2+, three La3+, and two Co2+ atoms to form a mixture of distorted corner and face-sharing OSrLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Mn2Zn3O20 by Materials Project

Ta6Mn2Zn3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two TaO6 octahedra, corners with four MnO6 octahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Ta–O bond distances ranging from 1.97–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two TaO6 octahedra, corners with four MnO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent ZnO6 octahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent ZnO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ta–O bond distances ranging from 1.92–2.02 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, an edgeedge with one ZnO6 octahedra, edges with two MnO6 octahedra, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six TaO6 octahedra, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one ZnO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Mn–O bond distances ranging from 2.12–2.44 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six TaO6 octahedra, edges with two TaO6 octahedra, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.40 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.47 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six TaO6 octahedra, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Zn–O bond distances ranging from 2.05–2.41 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–69°. There are a spread of Zn–O bond distances ranging from 1.89–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ta5+, one Mn2+, and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ta5+, one Mn2+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ta5+, one Mn2+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ta5+, one Mn2+, and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ta5+, one Mn2+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ta5+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTa2O6 by Materials Project

NdTa2O6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.64–2.82 Å. Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Bi7O18 by Materials Project

Bi7Ta3O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 13–33°. There are a spread of Ta–O bond distances ranging from 1.89–2.15 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and edges with two BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of Ta–O bond distances ranging from 1.90–2.14 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and edges with two BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Ta–O bond distances ranging from 1.91–2.13 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 13–34°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are fourteen inequivalent Bi3+ sites. In the first 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 2.28–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.95 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 2.26–2.67 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.95 Å. In the sixth 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 2.30–2.67 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.88 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Bi–O bond distances ranging from 2.13–2.70 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.96 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and edges with two TaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Bi–O bond distances ranging from 2.10–2.75 Å. In the eleventh Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Bi–O bond distances ranging from 2.22–2.78 Å. In the twelfth 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 2.13–2.88 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and edges with two TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.29–2.79 Å. In the fourteenth 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 2.11–2.88 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9As2O25 by Materials Project

Ta9As2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ta–O bond distances ranging from 1.86–2.34 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ta–O bond distances ranging from 1.87–2.33 Å. As+2.50+ is bonded to four equivalent O2- atoms to form distorted AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All As–O bond lengths are 2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent As+2.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There is one shorter (1.86 Å) and one longer (2.02 Å) O–Ta bond length. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗