DOI: 10.17188/1284324
title: Materials Data on Cr2CoSe4 by Materials Project

description: CoCr2Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.59–2.99 Å. In the second Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.43–2.79 Å. In the third Cr3+ site, Cr3+ is bonded to five Se2- atoms to form distorted CrSe5 trigonal bipyramids that share corners with two equivalent CoSe6 pentagonal pyramids and corners with two equivalent CrSe5 trigonal bipyramids. There are a spread of Cr–Se bond distances ranging from 2.53–2.77 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.46–3.15 Å. In the fifth Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.50–3.17 Å. In the sixth Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.47–3.35 Å. In the seventh Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.45–3.14 Å. In the eighth Cr3+ site, Cr3+ is bonded to six Se2- atoms to form distorted corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. There are a spread of Cr–Se bond distances ranging from 2.48–3.00 Å. In the ninth Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.45–2.98 Å. In the tenth Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.50–3.13 Å. In the eleventh Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.46–3.15 Å. In the twelfth Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.57–3.22 Å. In the thirteenth Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.42–2.79 Å. In the fourteenth Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.56–3.14 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to five Se2- atoms to form distorted corner-sharing CrSe5 trigonal bipyramids. There are a spread of Cr–Se bond distances ranging from 2.58–2.79 Å. In the sixteenth Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to seven Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.55–3.25 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Co–Se bond distances ranging from 2.29–2.50 Å. In the second Co2+ site, Co2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Co–Se bond distances ranging from 2.33–2.43 Å. In the third Co2+ site, Co2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Co–Se bond distances ranging from 2.35–2.41 Å. In the fourth Co2+ site, Co2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Co–Se bond distances ranging from 2.36–2.41 Å. In the fifth Co2+ site, Co2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Co–Se bond distances ranging from 2.33–2.42 Å. In the sixth Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are a spread of Co–Se bond distances ranging from 2.29–2.48 Å. In the seventh Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Co–Se bond distances ranging from 2.34–2.93 Å. In the eighth Co2+ site, Co2+ is bonded to six Se2- atoms to form distorted CoSe6 pentagonal pyramids that share corners with two equivalent CoSe6 pentagonal pyramids and corners with two equivalent CrSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.33–2.65 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded to three Cr3+ and one Co2+ atom to form distorted corner-sharing SeCr3Co trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one Cr3+ and one Co2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cr3+ and one Co2+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three Co2+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and one Co2+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the eleventh Se2- site, Se2- is bonded to three Cr3+ and one Co2+ atom to form distorted corner-sharing SeCr3Co tetrahedra. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cr3+ and one Co2+ atom. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cr3+ and one Co2+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the eighteenth Se2- site, Se2- is bonded to three Cr3+ and one Co2+ atom to form a mixture of distorted corner and edge-sharing SeCr3Co tetrahedra. In the nineteenth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Cr3+ and one Co2+ atom. In the twentieth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and one Co2+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the twenty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and three Co2+ atoms. In the twenty-third Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Cr3+ and one Co2+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a water-like geometry to one Cr3+ and one Co2+ atom. In the twenty-fifth Se2- site, Se2- is bonded to three Cr3+ and one Co2+ atom to form distorted SeCr3Co tetrahedra that share a cornercorner with one SeCr3Co tetrahedra, corners with three equivalent SeCr4Co trigonal bipyramids, and an edgeedge with one SeCr3Co tetrahedra. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cr3+ and one Co2+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cr3+ and one Co2+ atom. In the twenty-eighth Se2- site, Se2- is bonded to three Cr3+ and one Co2+ atom to form distorted SeCr3Co tetrahedra that share corners with two equivalent SeCr3Co tetrahedra, a cornercorner with one SeCr4Co trigonal bipyramid, a cornercorner with one SeCr3Co trigonal pyramid, an edgeedge with one SeCr4Co trigonal bipyramid, and edges with two equivalent SeCr3Co trigonal pyramids. In the twenty-ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cr3+ and one Co2+ atom. In the thirtieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cr3+ and one Co2+ atom. In the thirty-first Se2- site, Se2- is bonded to three Cr3+ and one Co2+ atom to form distorted SeCr3Co trigonal pyramids that share a cornercorner with one SeCr4Co trigonal bipyramid, corners with five SeCr3Co trigonal pyramids, and edges with two equivalent SeCr3Co tetrahedra. In the thirty-second Se2- site, Se2- is bonded to four Cr3+ and one Co2+ atom to form distorted SeCr4Co trigonal bipyramids that share corners with four SeCr3Co tetrahedra, corners with two equivalent SeCr4Co trigonal bipyramids, a cornercorner with one SeCr3Co trigonal pyramid, and an edgeedge with one SeCr3Co tetrahedra.