{"id":{"repo_id":"vt","oai_identifier":"oai:vtechworks.lib.vt.edu:10919/35702"},"canonical_url":"https://search.dev.ndltd.org/etd/vt/oai:vtechworks.lib.vt.edu:10919/35702","repository":{"repo_id":"vt","name":"Virginia Tech","base_url":"https://vtechworks.lib.vt.edu/oai/request"},"display":{"title":"Prehnite at the Atomic Scale: Al/Si Ordering, Hydrogen Environment, and High-Pressure Behavior","abstract":"The mineral prehnite, Ca2(Al,Fe,Mn)(AlSi3O10)(OH)2, is a layered structure consisting of double-sheets of (Al,Si)O4 and SiO4 tetrahedra alternating with single sheets of AlO4(OH)2 octahedra. To understand the ordering in the structure and differences between various samples of prehnite, single-crystal X-ray diffraction data at ambient conditions were collected on four single crystals of prehnite from different localities. The positions of the H atoms have been determined for the first time, from a combination of X-ray and neutron diffraction data. The equation of state and high-pressure behavior of prehnite have been investigated using single-crystal X-ray diffraction up to 9.75(3) GPa. A second-order Birch–Murnaghan equation of state fit to the isothermal P-V data to 8.7 GPa yields a bulk modulus, K = 109.29(18) GPa. Structural data collected at high pressures indicate that the structure compresses uniformly. Above 8.7 GPa there is additional softening of the volume and the b-axis related to polyhedral tilting. However, the average structure is maintained across the transition. Ambient and high-pressure Raman and synchrotron infrared spectra were collected from 1 bar to 20 GPa. Raman spectra measured at ambient conditions of four prehnite crystals with different compositions confirmed that there are no structural changes with different compositions. High-pressure results showed the majority of modes shift to higher frequencies (in a smooth, linear fashion) with increasing pressure. The greatest change in the spectra is the softening of the modes in the OH-stretching region above 9 GPa, thought to be related to the polyhedral tilting around the H environment.","abstract_html":"The mineral prehnite, Ca2(Al,Fe,Mn)(AlSi3O10)(OH)2, is a layered structure consisting of double-sheets of (Al,Si)O4 and SiO4 tetrahedra alternating with single sheets of AlO4(OH)2 octahedra. To understand the ordering in the structure and differences between various samples of prehnite, single-crystal X-ray diffraction data at ambient conditions were collected on four single crystals of prehnite from different localities. The positions of the H atoms have been determined for the first time, from a combination of X-ray and neutron diffraction data. The equation of state and high-pressure behavior of prehnite have been investigated using single-crystal X-ray diffraction up to 9.75(3) GPa. A second-order Birch–Murnaghan equation of state fit to the isothermal P-V data to 8.7 GPa yields a bulk modulus, K = 109.29(18) GPa. Structural data collected at high pressures indicate that the structure compresses uniformly. Above 8.7 GPa there is additional softening of the volume and the b-axis related to polyhedral tilting. However, the average structure is maintained across the transition. Ambient and high-pressure Raman and synchrotron infrared spectra were collected from 1 bar to 20 GPa. Raman spectra measured at ambient conditions of four prehnite crystals with different compositions confirmed that there are no structural changes with different compositions. High-pressure results showed the majority of modes shift to higher frequencies (in a smooth, linear fashion) with increasing pressure. The greatest change in the spectra is the softening of the modes in the OH-stretching region above 9 GPa, thought to be related to the polyhedral tilting around the H environment.","abstract_has_math":false,"creators":["Detrie, Theresa A."],"institution":"Virginia Tech","degree_name":"Master of Science","degree_level":"masters","degree_discipline":"Geosciences","degree_department":"Geosciences","school":null,"contributors":[],"advisors":[],"committee_chairs":["Ross, Nancy L."],"committee_members":["Angel, Ross J.","Ballaran, Tiziana Boffa"],"year":2008,"date_issued":"2008-11-03","date_published":"2008-11-03","updated_at":"2026-07-22T22:20:32Z","subjects":["prehnite","high-pressure","X-ray diffraction","neutron diffraction","spectroscopy","hydrogen"],"languages":[],"rights":["In Copyright"],"rights_urls":["http://rightsstatements.org/vocab/InC/1.0/"],"identifier_entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["etd-11142008-092001"],"render_values":[{"text":"etd-11142008-092001","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/10919/35702","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.committeechair","label":"Committee Chair","values":["Ross, Nancy L."]},{"key":"dc:contributor.committeemember","label":"Committee Member","values":["Angel, Ross J.","Ballaran, Tiziana Boffa"]},{"key":"dc:contributor.department","label":"Department","values":["Geosciences"]},{"key":"dc:creator","label":"Author","values":["Detrie, Theresa A."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2014-03-14T20:47:53Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2014-03-14T20:47:53Z","2008-12-10"]},{"key":"dc:date.issued","label":"Date","values":["2008-11-03"]},{"key":"dc:publisher","label":"Institution","values":["Virginia Tech"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Geosciences"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Virginia Polytechnic Institute and State University"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["prehnite","high-pressure","X-ray diffraction","neutron diffraction","spectroscopy","hydrogen"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["In Copyright"]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://rightsstatements.org/vocab/InC/1.0/"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["etd-11142008-092001"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10919/35702"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["The mineral prehnite, Ca2(Al,Fe,Mn)(AlSi3O10)(OH)2, is a layered structure consisting of double-sheets of (Al,Si)O4 and SiO4 tetrahedra alternating with single sheets of AlO4(OH)2 octahedra. To understand the ordering in the structure and differences between various samples of prehnite, single-crystal X-ray diffraction data at ambient conditions were collected on four single crystals of prehnite from different localities. The positions of the H atoms have been determined for the first time, from a combination of X-ray and neutron diffraction data. The equation of state and high-pressure behavior of prehnite have been investigated using single-crystal X-ray diffraction up to 9.75(3) GPa. A second-order Birch–Murnaghan equation of state fit to the isothermal P-V data to 8.7 GPa yields a bulk modulus, K = 109.29(18) GPa. Structural data collected at high pressures indicate that the structure compresses uniformly. Above 8.7 GPa there is additional softening of the volume and the b-axis related to polyhedral tilting. However, the average structure is maintained across the transition. Ambient and high-pressure Raman and synchrotron infrared spectra were collected from 1 bar to 20 GPa. Raman spectra measured at ambient conditions of four prehnite crystals with different compositions confirmed that there are no structural changes with different compositions. High-pressure results showed the majority of modes shift to higher frequencies (in a smooth, linear fashion) with increasing pressure. The greatest change in the spectra is the softening of the modes in the OH-stretching region above 9 GPa, thought to be related to the polyhedral tilting around the H environment."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Master of Science"]},{"key":"dc:title","label":"Title","values":["Prehnite at the Atomic Scale: Al/Si Ordering, Hydrogen Environment, and High-Pressure Behavior"]}]}],"canonical_facts":{"dc:contributor.committeechair":["Ross, Nancy L."],"dc:contributor.committeemember":["Angel, Ross J.","Ballaran, Tiziana Boffa"],"dc:contributor.department":["Geosciences"],"dc:creator":["Detrie, Theresa A."],"dc:date.accessioned":["2014-03-14T20:47:53Z"],"dc:date.available":["2014-03-14T20:47:53Z","2008-12-10"],"dc:date.issued":["2008-11-03"],"dc:description.abstract":["The mineral prehnite, Ca2(Al,Fe,Mn)(AlSi3O10)(OH)2, is a layered structure consisting of double-sheets of (Al,Si)O4 and SiO4 tetrahedra alternating with single sheets of AlO4(OH)2 octahedra. To understand the ordering in the structure and differences between various samples of prehnite, single-crystal X-ray diffraction data at ambient conditions were collected on four single crystals of prehnite from different localities. The positions of the H atoms have been determined for the first time, from a combination of X-ray and neutron diffraction data. The equation of state and high-pressure behavior of prehnite have been investigated using single-crystal X-ray diffraction up to 9.75(3) GPa. A second-order Birch–Murnaghan equation of state fit to the isothermal P-V data to 8.7 GPa yields a bulk modulus, K = 109.29(18) GPa. Structural data collected at high pressures indicate that the structure compresses uniformly. Above 8.7 GPa there is additional softening of the volume and the b-axis related to polyhedral tilting. However, the average structure is maintained across the transition. Ambient and high-pressure Raman and synchrotron infrared spectra were collected from 1 bar to 20 GPa. Raman spectra measured at ambient conditions of four prehnite crystals with different compositions confirmed that there are no structural changes with different compositions. High-pressure results showed the majority of modes shift to higher frequencies (in a smooth, linear fashion) with increasing pressure. The greatest change in the spectra is the softening of the modes in the OH-stretching region above 9 GPa, thought to be related to the polyhedral tilting around the H environment."],"dc:description.degree":["Master of Science"],"dc:identifier.other":["etd-11142008-092001"],"dc:identifier.uri":["http://hdl.handle.net/10919/35702"],"dc:publisher":["Virginia Tech"],"dc:rights":["In Copyright"],"dc:rights.uri":["http://rightsstatements.org/vocab/InC/1.0/"],"dc:subject":["prehnite","high-pressure","X-ray diffraction","neutron diffraction","spectroscopy","hydrogen"],"dc:title":["Prehnite at the Atomic Scale: Al/Si Ordering, Hydrogen Environment, and High-Pressure Behavior"],"dc:type":["Thesis"],"thesis:degree_discipline":["Geosciences"],"thesis:degree_level":["masters"],"thesis:degree_name":["Master of Science"],"thesis:institution_name":["Virginia Polytechnic Institute and State University"]},"updated_at":"2026-07-22T22:20:32Z"}