Materials Data on Ba9Ge23O57 by Materials Project
Ba9Ge23O57 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.89 Å. In the fifth Ba site, Ba is bonded in a 4-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.37 Å. In the sixth Ba site, Ba is bonded in a 1-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.39 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ge–O bond distances ranging from 1.87–1.95 Å. In the second Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.89 Å) and three longer (1.93 Å) Ge–O bond length. In the third Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.92–1.95 Å. In the fourth Ge site, Ge is bonded to six O atoms to form distorted GeO6 octahedra that share corners with four GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Ge–O bond distances ranging from 1.84–2.33 Å. In the fifth Ge site, Ge is bonded to six O atoms to form distorted GeO6 octahedra that share corners with four GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Ge–O bond distances ranging from 1.84–2.34 Å. In the sixth Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with four GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Ge–O bond distances ranging from 1.86–1.98 Å. In the seventh Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with four GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ge–O bond distances ranging from 1.86–1.96 Å. In the eighth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the ninth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the tenth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the eleventh Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the twelfth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the thirteenth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ba and two Ge atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Ba and two Ge atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ba and two Ge atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ba and two equivalent Ge atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to three Ba and two Ge atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to three Ba and two Ge atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ba and two equivalent Ge atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Ge atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two Ge atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two equivalent Ge atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two equivalent Ge atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Ba and two Ge atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Ba and two Ge atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1680214
- Report Number(s):
- mp-1202498
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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