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DOE OSTI2020

Materials Data on Nd2UTe5 by Materials Project

UNd2Te5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to seven Te2- atoms to form distorted UTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent NdTe7 pentagonal bipyramids, edges with two equivalent UTe7 pentagonal bipyramids, edges with four equivalent NdTe7 pentagonal bipyramids, and faces with two equivalent UTe7 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.22–3.28 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of U–Te bond distances ranging from 3.21–3.26 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.34 Å. In the second Nd3+ site, Nd3+ is bonded to seven Te2- atoms to form distorted NdTe7 pentagonal bipyramids that share corners with eight NdTe7 pentagonal bipyramids, edges with two equivalent NdTe7 pentagonal bipyramids, edges with four equivalent UTe7 pentagonal bipyramids, and faces with two equivalent NdTe7 pentagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.21–3.40 Å. In the third Nd3+ site, Nd3+ is bonded to seven Te2- atoms to form distorted NdTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent NdTe7 pentagonal bipyramids, edges with two equivalent NdTe7 pentagonal bipyramids, and faces with two equivalent NdTe7 pentagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.23–3.36 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NdTe7 pentagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.22–3.31 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing TeNd5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to four equivalent U4+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing TeNdU4 trigonal bipyramids. In the third Te2- site, Te2- is bonded to four equivalent U4+ and one Nd3+ atom to form a mixture of distorted edge and corner-sharing TeNdU4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing TeNd5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Nd3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Nd3+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Nd3+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.12 Å. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Nd3+ atoms. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Nd3+, and four equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6IrCl3 by Materials Project

IrTe6Cl3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three IrTe6Cl3 ribbons oriented in the (0, 0, 1) direction. Ir3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Ir–Te bond lengths are 2.70 Å. Te is bonded in a 4-coordinate geometry to one Ir3+, two equivalent Te, and one Cl1- atom. Both Te–Te bond lengths are 2.92 Å. The Te–Cl bond length is 2.82 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Te 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 ThV2TeO12 by Materials Project

ThV2TeO12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.64–2.08 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted water-like geometry to one Th, one V, and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Te atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the ninth O site, O is bonded in a single-bond geometry to one Th atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a single-bond geometry to one Th atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te3WC4(OF3)4 by Materials Project

WCSb2Te3OF12(CO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve formaldehyde molecules and one WCSb2Te3OF12 framework. In the WCSb2Te3OF12 framework, W4+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are two shorter (2.87 Å) and one longer (2.89 Å) W–Te bond lengths. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one W4+, two equivalent Te2-, and three F1- atoms. Both Te–Te bond lengths are 2.78 Å. There are one shorter (2.88 Å) and two longer (3.23 Å) Te–F bond lengths. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one W4+, two Te2-, one O2-, and four F1- atoms. The Te–Te bond length is 2.78 Å. The Te–O bond length is 3.84 Å. There are a spread of Te–F bond distances ranging from 3.10–3.59 Å. O2- is bonded in a single-bond geometry to one C4+ and two equivalent Te2- atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and two equivalent Te2- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaV3TeO15 by Materials Project

LaV3TeO15 crystallizes in the monoclinic Cc 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 2.45–2.52 Å. There are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.93–1.95 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one V atom. In the seventh O site, O is bonded in a single-bond geometry to one La atom. In the eighth O site, O is bonded in a single-bond geometry to one La atom. In the ninth O site, O is bonded in a single-bond geometry to one La atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2UCrTe7 by Materials Project

Ba2UCrTe7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.75 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.29 Å. Cr4+ is bonded to six Te2- atoms to form face-sharing CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.79–2.84 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Cr4+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Cr4+ atoms. In the third Te2- site, Te2- is bonded to two Ba2+, two equivalent U6+, and two equivalent Cr4+ atoms to form distorted corner-sharing TeBa2U2Cr2 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.07 Å) and one longer (3.13 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.07 Å) and one longer (3.14 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3TeO8 by Materials Project

Cu3TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Cu–O bond distances ranging from 1.74–2.02 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the third Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Te atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Cu and one Te atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaUTe6 by Materials Project

BaUTe6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Te1- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–4.24 Å. U4+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.14–3.20 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 2.88 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U4+, and one Te1- atom. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one U4+ atom. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 3.16 Å. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 2.92 Å. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U4+, and two Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4(TeSe)3 by Materials Project

Sb4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to one Te2- and five Se2- atoms to form SbTeSe5 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sb–Te bond length is 3.05 Å. There are a spread of Sb–Se bond distances ranging from 2.86–3.02 Å. In the second Sb3+ site, Sb3+ is bonded to two equivalent Te2- and four Se2- atoms to form SbTe2Se4 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. Both Sb–Te bond lengths are 3.00 Å. There are a spread of Sb–Se bond distances ranging from 2.79–3.05 Å. In the third Sb3+ site, Sb3+ is bonded to three Te2- and three Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent SbTe2Se4 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.99 Å) and two longer (3.01 Å) Sb–Te bond lengths. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Se bond lengths. In the fourth Sb3+ site, Sb3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing SbTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.00 Å) and one longer (3.01 Å) Sb–Te bond lengths. There are one shorter (3.03 Å) and two longer (3.07 Å) Sb–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb3+ and one Te2- atom. The Te–Te bond length is 3.78 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Se2- atom. The Te–Se bond length is 4.00 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sb3+, one Te2-, and two equivalent Se2- atoms. Both Te–Se bond lengths are 4.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the second Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ and three Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2UTe5 by Materials Project

USm2Te5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to seven Te2- atoms to form distorted UTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent SmTe7 pentagonal bipyramids, edges with two equivalent UTe7 pentagonal bipyramids, edges with four equivalent SmTe7 pentagonal bipyramids, and faces with two equivalent UTe7 pentagonal bipyramids. There are six shorter (3.20 Å) and one longer (3.29 Å) U–Te bond lengths. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of U–Te bond distances ranging from 3.20–3.25 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.21–3.29 Å. In the second Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with eight SmTe7 pentagonal bipyramids, edges with two equivalent SmTe7 pentagonal bipyramids, edges with four equivalent UTe7 pentagonal bipyramids, and faces with two equivalent SmTe7 pentagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.19–3.34 Å. In the third Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent SmTe7 pentagonal bipyramids, edges with two equivalent SmTe7 pentagonal bipyramids, and faces with two equivalent SmTe7 pentagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.20–3.30 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form a mixture of distorted edge, face, and corner-sharing SmTe7 pentagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.19–3.28 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Te2- site, Te2- is bonded to four equivalent U4+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing TeSmU4 trigonal bipyramids. In the third Te2- site, Te2- is bonded to four equivalent U4+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing TeSmU4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Sm3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Sm3+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Sm3+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.08 Å. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Sm3+ atoms. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Sm3+, and four equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2TeMo6H38O43 by Materials Project

Nd2Mo6Te(H10O13)3(H2O)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four water molecules and one Nd2Mo6Te(H10O13)3 sheet oriented in the (0, 0, 1) direction. In the Nd2Mo6Te(H10O13)3 sheet, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.58 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.28 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.29 Å. There are twenty-nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.96 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the third O site, O is bonded in a water-like geometry to two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the sixth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the eighteenth O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Mo atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Mo atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the twenty-fourth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one H atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-third O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-fourth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the thirty-fifth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the thirty-seventh O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-ninth O site, O is bonded in a water-like geometry to one Nd and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuTeO7 by Materials Project

K2CuTeO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.30 Å. Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Cu, and one Te atom. In the second O site, O is bonded in a distorted L-shaped geometry to two K, one Cu, and one Te atom. In the third O site, O is bonded in a 2-coordinate geometry to three K, one Cu, and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Cu, and one Te atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a 4-coordinate geometry to four K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Te4O11 by Materials Project

Sr3Te4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.11 Å. There are eight inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.94 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.23 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.57 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.94 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.56 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.79 Å. In the seventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.78 Å. In the eighth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.21 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2UTiTe7 by Materials Project

Ba2UTiTe7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.57–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.81 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.13–3.29 Å. Ti4+ is bonded to six Te2- atoms to form face-sharing TiTe6 octahedra. There are two shorter (2.84 Å) and four longer (2.85 Å) Ti–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Ti4+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Ti4+ atoms. In the third Te2- site, Te2- is bonded to two Ba2+, two equivalent U6+, and two equivalent Ti4+ atoms to form distorted corner-sharing TeBa2U2Ti2 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.07 Å) and one longer (3.11 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.06 Å) and one longer (3.12 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeIO9 by Materials Project

KTeO9I crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two KTeO9I sheets oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.69–2.92 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–1.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and one Te atom. In the eighth O site, O is bonded in a single-bond geometry to one Te atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Mo(OF4)5 by Materials Project

MoTe4(OF4)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoTe4(OF4)5 clusters. Mo6+ is bonded to five O2- atoms to form distorted MoO5 square pyramids that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Mo–O bond distances ranging from 1.68–1.98 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.92 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.90 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.91 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.88 Å. There is four shorter (1.87 Å) and one longer (1.92 Å) Te–F bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4CuTe12 by Materials Project

U4CuTe12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.12–3.23 Å. In the second U+5.50+ site, U+5.50+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.26 Å. In the third U+5.50+ site, U+5.50+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.22 Å. Cu2+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.59–2.67 Å. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent U+5.50+, one Cu2+, and one Te2- atom. The Te–Te bond length is 3.08 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U+5.50+ and one Te2- atom. The Te–Te bond length is 2.94 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two U+5.50+ and one Cu2+ atom. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U+5.50+ and two Te2- atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent U+5.50+ and one Cu2+ atom. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two U+5.50+ atoms. In the seventh Te2- site, Te2- is bonded to four U+5.50+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the eighth Te2- site, Te2- is bonded to four U+5.50+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the ninth Te2- site, Te2- is bonded to four U+5.50+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids.

36 MATERIALS SCIENCE↗