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Materials Data on NdTa3O9 by Materials Project

NdTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.63–2.80 Å. There are three 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 faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.01 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 NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 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 faces with three equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KTaW2O9 by Materials Project

KTaW2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.17–3.48 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.14–3.48 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.17 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three TaO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two TaO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two TaO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of W–O bond distances ranging from 1.89–2.00 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of W–O bond distances ranging from 1.89–1.96 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. 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 in a linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Ta5+, and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

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Materials Data on TaMoW2 by Materials Project

TaW2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaW2Mo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.34 Å. W is bonded in a linear geometry to one Ta and one Mo atom. The W–Mo bond length is 2.23 Å. Mo is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Ta by Materials Project

U3Ta is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded to eight equivalent U and four equivalent Ta atoms to form distorted UU8Ta4 cuboctahedra that share corners with four equivalent TaU12 cuboctahedra, corners with fourteen equivalent UU8Ta4 cuboctahedra, edges with six equivalent TaU12 cuboctahedra, edges with twelve equivalent UU8Ta4 cuboctahedra, faces with four equivalent TaU12 cuboctahedra, and faces with sixteen equivalent UU8Ta4 cuboctahedra. There are a spread of U–U bond distances ranging from 2.78–3.29 Å. There are two shorter (2.98 Å) and two longer (3.17 Å) U–Ta bond lengths. Ta is bonded to twelve equivalent U atoms to form TaU12 cuboctahedra that share corners with six equivalent TaU12 cuboctahedra, corners with twelve equivalent UU8Ta4 cuboctahedra, edges with eighteen equivalent UU8Ta4 cuboctahedra, faces with eight equivalent TaU12 cuboctahedra, and faces with twelve equivalent UU8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Ta by Materials Project

Zr3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Ta atoms to form ZrZr8Ta4 cuboctahedra that share corners with twelve equivalent ZrZr8Ta4 cuboctahedra, edges with eight equivalent TaZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Ta4 cuboctahedra, faces with four equivalent TaZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Ta4 cuboctahedra. All Zr–Zr bond lengths are 3.15 Å. All Zr–Ta bond lengths are 3.15 Å. Ta is bonded to twelve equivalent Zr atoms to form TaZr12 cuboctahedra that share corners with twelve equivalent TaZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Ta4 cuboctahedra, faces with six equivalent TaZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TaTi3 by Materials Project

Ti3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Ta atoms to form TiTa4Ti8 cuboctahedra that share corners with twelve equivalent TiTa4Ti8 cuboctahedra, edges with eight equivalent TaTi12 cuboctahedra, edges with sixteen equivalent TiTa4Ti8 cuboctahedra, faces with four equivalent TaTi12 cuboctahedra, and faces with fourteen equivalent TiTa4Ti8 cuboctahedra. All Ti–Ti bond lengths are 2.92 Å. All Ti–Ta bond lengths are 2.92 Å. Ta is bonded to twelve equivalent Ti atoms to form TaTi12 cuboctahedra that share corners with twelve equivalent TaTi12 cuboctahedra, edges with twenty-four equivalent TiTa4Ti8 cuboctahedra, faces with six equivalent TaTi12 cuboctahedra, and faces with twelve equivalent TiTa4Ti8 cuboctahedra.

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Materials Data on Ba4MgTa10O30 by Materials Project

Ba4MgTa10O30 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Ba–O bond lengths. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Mg–O bond lengths are 2.22 Å. 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 octahedra tilt angles range from 5–35°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 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 3–35°. There is one shorter (1.98 Å) and five longer (1.99 Å) Ta–O bond length. 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 3–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.10 Å. There are twelve 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 3-coordinate geometry to one Ba2+, one Mg2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2TiO6 by Materials Project

TiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.16 Å. There are three inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with five equivalent TiO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ta–O bond distances ranging from 1.98–2.12 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with six equivalent TiO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (2.02 Å) and four longer (2.11 Å) Ta–O bond lengths. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ta–O bond distances ranging from 2.00–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Ta4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Ta4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Ta4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2H by Materials Project

Ta2H is Calaverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2H sheet oriented in the (0, 0, 1) direction. Ta is bonded in a 3-coordinate geometry to three equivalent H atoms. There are one shorter (1.93 Å) and two longer (2.30 Å) Ta–H bond lengths. H is bonded to six equivalent Ta atoms to form edge-sharing HTa6 octahedra.

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Materials Data on TaMnRe2 by Materials Project

TaRe2Mn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaRe2Mn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.32 Å. Re is bonded in a linear geometry to one Ta and one Mn atom. The Re–Mn bond length is 2.62 Å. Mn is bonded in a linear geometry to two equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTaB4 by Materials Project

HfTaB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to twelve equivalent B atoms to form HfB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent HfB12 cuboctahedra. All Hf–B bond lengths are 2.51 Å. Ta is bonded to twelve equivalent B atoms to form TaB12 cuboctahedra that share edges with twelve equivalent HfB12 cuboctahedra, faces with two equivalent HfB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.45 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf, three equivalent Ta, and three equivalent B atoms. All B–B bond lengths are 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ta(ClO2)3 by Materials Project

Nd3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.66 Å. There are three shorter (3.01 Å) and one longer (3.07 Å) Nd–Cl bond lengths. Ta is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Ta–O bond lengths are 2.00 Å. O is bonded to three equivalent Nd and one Ta atom to form a mixture of distorted edge and corner-sharing ONd3Ta tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaNbRe2 by Materials Project

TaNbRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Ta–Re bond lengths are 2.78 Å. Nb is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Nb–Re bond lengths are 2.78 Å. Re is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNiP by Materials Project

TaNiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Ta–P bond distances ranging from 2.59–2.62 Å. Ni is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.33 Å. P is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Te4ClO15 by Materials Project

Ta3Te4O15Cl crystallizes in the monoclinic C2/c 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 octahedra tilt angles range from 4–30°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 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 4–30°. There are a spread of Ta–O bond distances ranging from 1.87–2.12 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.30 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.33 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.23 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.21 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Te4+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNb2Re by Materials Project

TaNb2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNb2Re ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Nb atoms. Both Ta–Nb bond lengths are 2.38 Å. Nb is bonded in a linear geometry to one Ta and one Re atom. The Nb–Re bond length is 2.26 Å. Re is bonded in a linear geometry to two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaNbW by Materials Project

TaNbW crystallizes in the orthorhombic Fmm2 space group. The structure is one-dimensional and consists of four TaNbW ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a 2-coordinate geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.77 Å. Nb is bonded in a 10-coordinate geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.80 Å. W is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaReW2 by Materials Project

TaW2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaW2Re ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.33 Å. W is bonded in a linear geometry to one Ta and one Re atom. The W–Re bond length is 2.25 Å. Re is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗