Materials Data on Sr2FeMoO6 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1697664· OSTI ID:1697664

Sr2FeMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.09 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.06 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.07 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.11 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.94–2.04 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with six OSr4Fe2 octahedra and edges with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to four Sr2+ and two Mo6+ atoms to form distorted OSr4Mo2 octahedra that share corners with six OSr4FeMo octahedra and edges with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the tenth O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe2+ atom to form distorted OSr4FeMo octahedra that share corners with six OSr4Fe2 octahedra and edges with four equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the twenty-second O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twenty-third O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the twenty-eighth O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Fe2+ atom to form distorted OSr4FeMo octahedra that share corners with six OSr4Fe2 octahedra and edges with four equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ 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: 1697664
• Report Number(s): mp-1173282
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mo-O-Sr
Sr2FeMoO6
crystal structure