Materials Data on Ni23Te42 by Materials Project
Ni23Te42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Ni+2.09+ sites. In the first Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.57–2.63 Å. In the second Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the third Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–Te bond distances ranging from 2.58–2.62 Å. In the fourth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the fifth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the sixth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and face-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.64–2.66 Å. In the seventh Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.63 Å. In the eighth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the ninth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.57–2.63 Å. In the tenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the eleventh Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the twelfth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the thirteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the fourteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the fifteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the sixteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the seventeenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the eighteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the nineteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twentieth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form edge-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twenty-first Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and face-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–Te bond distances ranging from 2.64–2.67 Å. In the twenty-second Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form edge-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twenty-third Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. There are forty-two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the sixth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the eighth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the ninth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the tenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the eleventh Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twelfth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirteenth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the fourteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fifteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the sixteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the seventeenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the eighteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the nineteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twentieth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-fifth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the twenty-sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-seventh Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-eighth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-ninth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirtieth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-second Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-third Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-eighth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-ninth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fortieth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the forty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the forty-second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms.