Materials Data on Th3Fe33C4 by Materials Project

Abstract

Th3Fe33C4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted L-shaped geometry to ten Fe and two C atoms. There are a spread of Th–Fe bond distances ranging from 3.11–3.28 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Th–C bond lengths. In the second Th site, Th is bonded in a distorted T-shaped geometry to six Fe and three C atoms. There are a spread of Th–Fe bond distances ranging from 3.14–3.29 Å. There are a spread of Th–C bond distances ranging from 2.66–2.69 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to six Fe and three C atoms. There are a spread of Th–Fe bond distances ranging from 3.14–3.29 Å. There are two shorter (2.66 Å) and one longer (2.69 Å) Th–C bond lengths. There are thirty-five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. In the ninth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with four FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, faces with nine FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.67 Å. In the tenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with two FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, an edgeedge with one CTh2Fe4 octahedra, faces with four FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eleventh Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with four FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, faces with five FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.70 Å. In the twelfth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with three FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with six FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.72 Å. In the thirteenth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, faces with five FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.71 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with two equivalent FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, an edgeedge with one CTh2Fe4 octahedra, faces with four FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with five FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, faces with ten FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of Fe–Fe bond distances ranging from 2.51–2.66 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.87 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.88 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.69 Å. The Fe–C bond length is 1.89 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.88 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.88 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are one shorter (2.65 Å) and one longer (2.70 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are one shorter (2.48 Å) and one longer (2.76 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.86 Å. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.71 Å. The Fe–C bond length is 1.87 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-seventh Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with seven FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, edges with three FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with seven FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are one shorter (2.65 Å) and one longer (2.73 Å) Fe–Fe bond lengths. In the twenty-eighth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirty-first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.74 Å. The Fe–C bond length is 1.86 Å. In the thirty-second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirty-third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Th and twelve Fe atoms. In the thirty-fourth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Th and twelve Fe atoms. In the thirty-fifth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Th and twelve Fe atoms. There are five inequivalent C sites. In the first C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, and faces with two FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the second C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with twelve FeTh2Fe10 cuboctahedra, corners with three CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, and faces with two FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–86°. In the third C site, C is bonded to two equivalent Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, edges with two equivalent FeTh2Fe10 cuboctahedra, and faces with two equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the fourth C site, C is bonded to two equivalent Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with eighteen FeTh2Fe10 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with two equivalent FeTh2Fe10 cuboctahedra, and faces with two equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 86°. In the fifth C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with twelve FeTh2Fe10 cuboctahedra and corners with four CTh2Fe4 octahedra. The corner-sharing octahedral tilt angles are 85°.