Materials Data on K3Sm4(CuTe2)5 by Materials Project

Abstract

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.