Materials Data on Ca4Be3AlSi9(HO14)2 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1653315· OSTI ID:1653315

Ca4Be3AlSi9(HO14)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.68 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.68 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.70 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.68 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Ca, one Be, and one H atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one Be, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1653315
• Report Number(s): mp-1228143
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Be-Ca-H-O-Si
Ca4Be3AlSi9(HO14)2
crystal structure