DOI: 10.17188/1719991
title: Materials Data on Ti(CrSe2)2 by Materials Project

description: TiCr2Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–Se bond distances ranging from 2.53–2.73 Å. In the second Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.74 Å. In the third Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.73 Å. In the fourth Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.74 Å. In the fifth Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.74 Å. In the sixth Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.74 Å. In the seventh Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.74 Å. In the eighth Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–Se bond distances ranging from 2.51–2.72 Å. In the ninth Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent TiSe6 octahedra, corners with eight CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.58–2.65 Å. In the tenth Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–Se bond distances ranging from 2.58–2.62 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with four equivalent TiSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–Se bond distances ranging from 2.51–2.72 Å. There are twenty-two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent TiSe6 octahedra, corners with eight CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Se bond distances ranging from 2.57–2.61 Å. In the second Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with four equivalent TiSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. In the third Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six TiSe6 octahedra, corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–Se bond distances ranging from 2.56–2.63 Å. In the fourth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six TiSe6 octahedra, corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.56–2.63 Å. In the fifth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent TiSe6 octahedra, corners with four equivalent CrSe6 octahedra, edges with six CrSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Se bond distances ranging from 2.51–2.63 Å. In the sixth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six TiSe6 octahedra, corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.56–2.63 Å. In the seventh Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cr–Se bond distances ranging from 2.52–2.65 Å. In the eighth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six TiSe6 octahedra, corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.56–2.63 Å. In the ninth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.52–2.65 Å. In the tenth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six TiSe6 octahedra, corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.56–2.63 Å. In the eleventh Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.52–2.65 Å. In the twelfth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six TiSe6 octahedra, corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.56–2.63 Å. In the thirteenth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.53–2.65 Å. In the fourteenth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six TiSe6 octahedra, corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.56–2.64 Å. In the fifteenth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.52–2.65 Å. In the sixteenth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four TiSe6 octahedra, corners with eight CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–Se bond distances ranging from 2.58–2.63 Å. In the seventeenth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.52–2.65 Å. In the eighteenth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Se bond distances ranging from 2.52–2.65 Å. In the nineteenth Cr2+ site, Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent TiSe6 octahedra, corners with four equivalent CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–Se bond distances ranging from 2.52–2.69 Å.