Materials Data on Sr10Mg3Fe2(MoO6)5 by Materials Project

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

DOI:https://doi.org/10.17188/1675804· OSTI ID:1675804

Sr10Mg3Fe2(MoO6)5 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 MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–3.09 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 MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.51–3.09 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 equivalent MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.51–3.09 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 MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.51–3.08 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 MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three equivalent FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.13 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.18 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.14 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.15 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–3.07 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 1.98–2.22 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.85–2.04 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.86–2.04 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.86–2.04 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.85–2.05 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Mo–O bond distances ranging from 1.80–2.18 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.84–2.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Fe–O bond distances ranging from 1.92–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. 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 6-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ 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 in a 4-coordinate geometry to four Sr2+, one Mo6+, and one Fe2+ atom. 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: 1675804
• Report Number(s): mp-1173625
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mg-Mo-O-Sr
Sr10Mg3Fe2(MoO6)5
crystal structure