Materials Data on CaMgB2O5 by Materials Project
CaMgB2O5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.03 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.53 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.53 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.55 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.06 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.43 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mg2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Mg2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Mg2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Mg2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+, one Mg2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Mg2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Mg2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Mg2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mg2+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+, one Mg2+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mg2+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ 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:
- 1752317
- Report Number(s):
- mp-1197708
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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