Materials Data on Y10B7C10 by Materials Project

Abstract

Y10B7C10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Y10B7C10 sheets oriented in the (0, 0, 1) direction. there are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share a cornercorner with one YC6 octahedra, corners with four YC5 square pyramids, and edges with eight YC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.50–2.57 Å. In the second Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.31–2.58 Å. In the third Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.51–2.71 Å. In the fourth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.51–2.68 Å. In the fifth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.32–2.62 Å. In the sixth Y3+ site, Y3+ is bonded to six C+3.90- atoms to form a mixture of corner and edge-sharing YC6 octahedra. There are a spread of Y–C bond distances ranging from 2.53–2.88 Å. In the seventh Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.50–2.71 Å. In the eighth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 5–90°. There are a spread of Y–C bond distances ranging from 2.31–2.63 Å. In the ninth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with four YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.50–2.70 Å. In the tenth Y3+ site, Y3+ is bonded to five C+3.90- atoms to form YC5 square pyramids that share corners with two equivalent YC6 octahedra, corners with three YC5 square pyramids, an edgeedge with one YC6 octahedra, and edges with seven YC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Y–C bond distances ranging from 2.32–2.59 Å. There are eight inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a linear geometry to two C+3.90- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) B–C bond length. In the second B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the third B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the fourth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the fifth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.48 Å. In the sixth B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C+3.90- atoms. Both B–C bond lengths are 1.47 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C+3.90- atoms. Both B–C bond lengths are 1.47 Å. In the eighth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C+3.90- atom. The B–C bond length is 1.49 Å. There are ten inequivalent C+3.90- sites. In the first C+3.90- site, C+3.90- is bonded in a 6-coordinate geometry to five Y3+ and one B+1.29+ atom. In the second C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the third C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the fourth C+3.90- site, C+3.90- is bonded in a 6-coordinate geometry to five Y3+ and one B+1.29+ atom. In the fifth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the sixth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the seventh C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form distorted CY5B octahedra that share corners with four CY5B octahedra and edges with seven CY6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth C+3.90- site, C+3.90- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. In the ninth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth C+3.90- site, C+3.90- is bonded to five Y3+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CY5B octahedra. The corner-sharing octahedra tilt angles range from 6–9°.