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DOE OSTI2020

Materials Data on LiTa3O8 by Materials Project

LiTa3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.35 Å. There are four 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.88–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.13 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and two Ta5+ atoms to form distorted corner-sharing OLi2Ta2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTa6O16 by Materials Project

BaTa6O16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.91 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.15 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–44°. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–44°. There are a spread of Ta–O bond distances ranging from 1.96–2.01 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of Ta–O bond distances ranging from 1.89–2.13 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2H15N6Cl7 by Materials Project

Ta2H3(NCl2)3NH4N2H8Cl crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonium molecules; four N2H8Cl clusters; and two Ta2H3(NCl2)3 ribbons oriented in the (0, 0, 1) direction. In each N2H8Cl cluster, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.08 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.99 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms. In each Ta2H3(NCl2)3 ribbon, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- and two equivalent Cl1- atoms to form corner-sharing TaN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are two shorter (2.07 Å) and two longer (2.08 Å) Ta–N bond lengths. Both Ta–Cl bond lengths are 2.43 Å. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four Cl1- atoms to form distorted corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 31°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.45 Å) and two longer (2.52 Å) Ta–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.96 Å. There are a spread of Sr–O bond distances ranging from 2.72–3.22 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra, faces with two equivalent SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.72–3.02 Å. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is one shorter (1.98 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–16°. There is one shorter (1.98 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3AgO8 by Materials Project

Ta3AgO8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.13 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.64 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.91 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. 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 equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with four equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.66–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with four equivalent SrN2O10 cuboctahedra, faces with six SrN6O6 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.96 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form distorted SrN6O6 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with two equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.01 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six N3- and four O2- atoms. There are four shorter (2.78 Å) and two longer (2.97 Å) Sr–N bond lengths. There are two shorter (2.77 Å) and two longer (2.90 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.99 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.98 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Pb4O19 by Materials Project

Pb4Ta6O19 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four 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, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.98 Å) and four longer (2.01 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 TaO6 octahedra, an edgeedge with one PbO8 hexagonal bipyramid, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 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 edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.88 Å. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.67 Å) and two longer (2.69 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with two equivalent PbO8 hexagonal bipyramids, edges with four equivalent PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.52–2.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(TaN3)2 by Materials Project

Ce3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ce–N bond lengths are 2.60 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.30–2.89 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.98 Å) and four longer (2.05 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ce3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing NCe4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second N3- site, N3- is bonded in a distorted linear geometry to five equivalent Ce3+ and one Ta+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAl3 by Materials Project

Al3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa4Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.73 Å) and eight longer (2.88 Å) Ta–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with six equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the second Al site, Al is bonded to four equivalent Ta and eight Al atoms to form AlTa4Al8 cuboctahedra that share corners with twelve equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen AlTa4Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi3 by Materials Project

Ni3Ta is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn 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 NiTa4Ni8 cuboctahedra, edges with six equivalent TaNi12 cuboctahedra, edges with twelve equivalent NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with ten NiTa4Ni8 cuboctahedra, edges with eighteen NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.69 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa4Ni8 cuboctahedra, edges with six equivalent TaNi12 cuboctahedra, edges with twelve NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CoO7 by Materials Project

Ta2CoO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ta–O bond distances ranging from 1.79–1.91 Å. In the second Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.76–2.18 Å. In the third Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with three CoO6 octahedra, a cornercorner with one TaO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ta–O bond distances ranging from 1.85–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ta–O bond distances ranging from 1.82–1.93 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three TaO4 tetrahedra, a cornercorner with one TaO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one TaO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.79–2.32 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four TaO4 tetrahedra, corners with two equivalent TaO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Co4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2CoO7 by Materials Project

CaTa2CoO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.87 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Ta–O bond distances ranging from 1.83–1.92 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one TaO4 tetrahedra, and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Ta–O bond distances ranging from 1.85–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with three CoO6 octahedra, a cornercorner with one TaO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ta–O bond distances ranging from 1.84–2.13 Å. In the fourth Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Ta–O bond distances ranging from 1.85–1.89 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three TaO4 tetrahedra, corners with three TaO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one TaO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.00–2.52 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four TaO4 tetrahedra, corners with two equivalent TaO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.28 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one Ta5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ta5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ta5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ta5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ta5+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTa2(CoO6)2 by Materials Project

Sr3LaTa2(CoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 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 SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four 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 2.80–2.85 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.91 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four 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 2.82–2.85 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 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 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 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 2.72–2.85 Å. There are four 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 TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.97–1.99 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 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 two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.01 Å) and five longer (2.04 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.10 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.83–2.05 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.04 Å) and one longer (2.11 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 Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Ta5+, and one Co+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Co+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Co+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ta5+, and one Co+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaIr3 by Materials Project

Ir3Ta is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve Ir atoms to form TaIr12 cuboctahedra that share corners with six equivalent TaIr12 cuboctahedra, corners with twelve IrTa4Ir8 cuboctahedra, edges with eighteen IrTa4Ir8 cuboctahedra, faces with eight equivalent TaIr12 cuboctahedra, and faces with twelve IrTa4Ir8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.79 Å) Ta–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ta and eight Ir atoms to form distorted IrTa4Ir8 cuboctahedra that share corners with four equivalent TaIr12 cuboctahedra, corners with fourteen IrTa4Ir8 cuboctahedra, edges with six equivalent TaIr12 cuboctahedra, edges with twelve IrTa4Ir8 cuboctahedra, faces with four equivalent TaIr12 cuboctahedra, and faces with sixteen IrTa4Ir8 cuboctahedra. There are six shorter (2.75 Å) and two longer (2.84 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Ta and eight equivalent Ir atoms to form distorted IrTa4Ir8 cuboctahedra that share corners with four equivalent TaIr12 cuboctahedra, corners with fourteen IrTa4Ir8 cuboctahedra, edges with six equivalent TaIr12 cuboctahedra, edges with twelve equivalent IrTa4Ir8 cuboctahedra, faces with four equivalent TaIr12 cuboctahedra, and faces with sixteen IrTa4Ir8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiAl6 by Materials Project

TiTaAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Ti–Al bond lengths. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.90 Å) Ta–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent TiAl12 cuboctahedra, edges with twenty-four AlTi4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to two equivalent Ti, two equivalent Ta, and eight Al atoms to form AlTa2Ti2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Ti2Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with sixteen AlTa4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaRh2 by Materials Project

TaRh2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to ten Rh atoms. There are a spread of Ta–Rh bond distances ranging from 2.65–2.87 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Ta atoms. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ta4TiO15 by Materials Project

Ba3TiTa4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Ti–O bond distances ranging from 1.77–2.25 Å. There are four 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 TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 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 two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3VSe6 by Materials Project

Ta3VSe6 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent VSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.60 Å) and four longer (2.61 Å) Ta–Se bond lengths. In the second Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent VSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.60 Å) and four longer (2.61 Å) Ta–Se bond lengths. In the third Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent VSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one VSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In the fourth Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent VSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two TaSe6 pentagonal pyramids. There are four shorter (2.52 Å) and two longer (2.53 Å) V–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the third Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the fifth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids.

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