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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsNb(CuTe2)2 by Materials Project

CsNb(CuTe2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.55 Å. Nb5+ is bonded to four Te2- atoms to form NbTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.64–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+, one Nb5+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTa(CuTe2)2 by Materials Project

CsTa(CuTe2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.30 Å. Ta5+ is bonded to four Te2- atoms to form TaTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.62–2.64 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, one Ta5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Ta5+, and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+, one Ta5+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ta5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEu(CuTe2)2 by Materials Project

KEu(CuTe2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.53 Å) and four longer (3.72 Å) K–Te bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.33 Å) and four longer (3.39 Å) Eu–Te bond lengths. Cu2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.77 Å) Cu–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu2+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.14 Å. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Eu3+ and four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Er4(CuTe2)5 by Materials Project

K3Er4(CuTe2)5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–3.71 Å. In the second K1+ site, K1+ is bonded to seven Te2- atoms to form distorted KTe7 pentagonal bipyramids that share corners with six ErTe6 octahedra, corners with eight CuTe4 tetrahedra, edges with three ErTe6 octahedra, edges with three CuTe4 tetrahedra, a faceface with one ErTe6 octahedra, and faces with two equivalent KTe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of K–Te bond distances ranging from 3.45–3.66 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–3.95 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with five ErTe6 octahedra, corners with four equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, edges with four CuTe4 tetrahedra, a faceface with one KTe7 pentagonal bipyramid, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Er–Te bond distances ranging from 2.99–3.19 Å. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with five ErTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and edges with four CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Er–Te bond distances ranging from 3.00–3.10 Å. In the third Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with five ErTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, edges with two equivalent KTe7 pentagonal bipyramids, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Er–Te bond distances ranging from 2.99–3.16 Å. In the fourth Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with five ErTe6 octahedra, corners with two equivalent KTe7 pentagonal bipyramids, corners with three CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, an edgeedge with one KTe7 pentagonal bipyramid, edges with four CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Er–Te bond distances ranging from 2.95–3.16 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with four ErTe6 octahedra, and an edgeedge with one KTe7 pentagonal bipyramid. There are two shorter (2.65 Å) and two longer (2.70 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe7 pentagonal bipyramids, corners with three CuTe4 tetrahedra, and edges with four ErTe6 octahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.78 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with five ErTe6 octahedra, corners with two equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–Te bond distances ranging from 2.64–2.70 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with five ErTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cu–Te bond distances ranging from 2.61–2.72 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three ErTe6 octahedra, corners with nine CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, edges with two equivalent KTe7 pentagonal bipyramids, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are three shorter (2.64 Å) and one longer (2.91 Å) Cu–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Er3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Er3+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded to one K1+, three Er3+, and two equivalent Cu1+ atoms to form distorted edge-sharing TeKEr3Cu2 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded to one K1+, three Er3+, and two equivalent Cu1+ atoms to form distorted edge-sharing TeKEr3Cu2 pentagonal pyramids. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent K1+, two Er3+, and three Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Er3+, and two equivalent Cu1+ atoms. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to three Er3+ and four Cu1+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Er3+ and two Cu1+ atoms. In the ninth Te2- site, Te2- is bonded in a 8-coordinate geometry to four K1+, two equivalent Er3+, and two Cu1+ atoms. In the tenth Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Er3+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTe2 by Materials Project

CuTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent Te1- atoms to form corner-sharing CuTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Cu–Te bond lengths are 2.75 Å. Te1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Te1- atom. The Te–Te bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sm4(CuTe2)5 by Materials Project

K3Sm4(CuTe2)5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.52–3.80 Å. In the second K1+ site, K1+ is bonded to seven Te2- atoms to form distorted KTe7 pentagonal bipyramids that share corners with six SmTe6 octahedra, corners with eight CuTe4 tetrahedra, edges with three SmTe6 octahedra, edges with three CuTe4 tetrahedra, a faceface with one SmTe6 octahedra, and faces with two equivalent KTe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of K–Te bond distances ranging from 3.49–3.75 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.55–4.01 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with five SmTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, edges with two equivalent KTe7 pentagonal bipyramids, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sm–Te bond distances ranging from 3.06–3.22 Å. In the second Sm3+ site, Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with five SmTe6 octahedra, corners with two equivalent KTe7 pentagonal bipyramids, corners with three CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, an edgeedge with one KTe7 pentagonal bipyramid, edges with four CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sm–Te bond distances ranging from 3.00–3.19 Å. In the third Sm3+ site, Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with five SmTe6 octahedra, corners with four equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, edges with four CuTe4 tetrahedra, a faceface with one KTe7 pentagonal bipyramid, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sm–Te bond distances ranging from 3.05–3.26 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with five SmTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, and edges with four CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sm–Te bond distances ranging from 3.06–3.16 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SmTe6 octahedra, corners with two equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Cu–Te bond distances ranging from 2.67–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with five SmTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Cu–Te bond distances ranging from 2.61–2.75 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with four SmTe6 octahedra, and an edgeedge with one KTe7 pentagonal bipyramid. There are a spread of Cu–Te bond distances ranging from 2.67–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe7 pentagonal bipyramids, corners with three CuTe4 tetrahedra, and edges with four SmTe6 octahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.84 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three SmTe6 octahedra, corners with nine CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, edges with two equivalent KTe7 pentagonal bipyramids, and a faceface with one SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There are a spread of Cu–Te bond distances ranging from 2.68–2.93 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one K1+, three Sm3+, and two equivalent Cu1+ atoms to form distorted edge-sharing TeKSm3Cu2 pentagonal pyramids. In the second Te2- site, Te2- is bonded to one K1+, three Sm3+, and two equivalent Cu1+ atoms to form distorted edge-sharing TeKSm3Cu2 pentagonal pyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sm3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sm3+ and two Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to four K1+, two equivalent Sm3+, and two Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Sm3+, and one Cu1+ atom. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Sm3+, and one Cu1+ atom. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Sm3+, and one Cu1+ atom. In the ninth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent K1+, two Sm3+, and three Cu1+ atoms. In the tenth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Sm3+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTa(CuTe2)2 by Materials Project

RbTaCu2Te4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.65–4.17 Å. Ta5+ is bonded to four Te2- atoms to form TaTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+, one Ta5+, and three Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi2Te2O by Materials Project

CuTe2Bi2O is alpha Niobium phosphide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Bi2O cluster and one CuTe2 cluster. In the Bi2O cluster, Bi+2.50+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.09 Å. O2- is bonded in a linear geometry to two equivalent Bi+2.50+ atoms. In the CuTe2 cluster, Cu1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.47 Å. Te2- is bonded in a distorted single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗