Materials Data on Ca8Zn4Si3Ge5O28 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1736792· OSTI ID:1736792

Ca8Zn4Ge5Si3O28 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.92 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.96 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.97 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with five GeO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with five GeO4 tetrahedra, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two ZnO4 tetrahedra, corners with two SiO4 tetrahedra, corners with four GeO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two ZnO4 tetrahedra, corners with two SiO4 tetrahedra, corners with four GeO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 1.92–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 1.91–2.01 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 1.92–2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Zn–O bond distances ranging from 1.92–2.01 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–70°. There is three shorter (1.77 Å) and one longer (1.82 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 58–70°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge tetrahedra that share a cornercorner with one OCa2ZnGe tetrahedra and edges with two OCa2ZnSi tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge tetrahedra that share a cornercorner with one OCa2ZnSi tetrahedra, an edgeedge with one OCa3Ge tetrahedra, and an edgeedge with one OCa2ZnSi trigonal pyramid. In the third O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge tetrahedra that share a cornercorner with one OCa2ZnSi tetrahedra and edges with two OCa3Ge tetrahedra. In the fourth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted OCa3Ge tetrahedra that share a cornercorner with one OCa2ZnSi trigonal pyramid and edges with two OCa3Ge tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2ZnSi trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2ZnSi tetrahedra. In the eleventh O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OCa2ZnSi tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OCa2ZnGe tetrahedra. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Zn2+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Ge4+ atom.

• 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: 1736792
• Report Number(s): mp-1227205
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ge-O-Si-Zn
Ca8Zn4Si3Ge5O28
crystal structure