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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3GeTe3 by Materials Project

Na3GeTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 pentagonal pyramids that share corners with six equivalent NaTe6 octahedra, corners with five equivalent NaTe5 square pyramids, edges with three equivalent NaTe6 pentagonal pyramids, an edgeedge with one NaTe5 square pyramid, faces with two equivalent NaTe6 octahedra, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedra tilt angles range from 36–78°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with two equivalent NaTe6 octahedra, corners with six equivalent NaTe6 pentagonal pyramids, corners with three equivalent NaTe5 square pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent NaTe5 square pyramids, faces with two equivalent NaTe6 pentagonal pyramids, and a faceface with one NaTe5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Na–Te bond distances ranging from 3.19–3.57 Å. In the third Na1+ site, Na1+ is bonded to five Te2- atoms to form distorted NaTe5 square pyramids that share corners with three equivalent NaTe6 octahedra, corners with five equivalent NaTe6 pentagonal pyramids, corners with four equivalent NaTe5 square pyramids, edges with two equivalent NaTe6 octahedra, an edgeedge with one NaTe6 pentagonal pyramid, a faceface with one NaTe6 octahedra, and a faceface with one NaTe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Na–Te bond distances ranging from 3.13–3.74 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Na1+ and one Ge3+ atom to form distorted face-sharing TeNa6Ge pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ge2Te5 by Materials Project

Na4Ge2Te5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Na–Te bond distances ranging from 3.21–3.74 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–Te bond distances ranging from 3.21–3.62 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Na–Te bond distances ranging from 3.22–3.61 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Na–Te bond distances ranging from 3.18–3.63 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Ge–Te bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.69 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the second Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–86°. In the third Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the fourth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–86°. In the fifth Te2- site, Te2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted corner and edge-sharing TeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–84°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ge2Te5 by Materials Project

Na4Ge2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Na–Te bond distances ranging from 3.27–3.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.20–3.90 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Na–Te bond distances ranging from 3.22–3.59 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the fifth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Na–Te bond distances ranging from 3.23–3.56 Å. In the sixth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–Te bond distances ranging from 3.25–3.77 Å. In the seventh Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Na–Te bond distances ranging from 3.18–3.61 Å. In the eighth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–Te bond distances ranging from 3.14–3.54 Å. There are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.69 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.61 Å. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.57–2.69 Å. In the fourth Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.68 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the second Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Na1+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fifth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–87°. In the sixth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–77°. In the seventh Te2- site, Te2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of edge and corner-sharing TeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 7–92°. In the eighth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 1–89°. In the ninth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–82°. In the tenth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–92°.

36 MATERIALS SCIENCE↗