Materials Data on Ti12Mn5(PO4)18 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716307· OSTI ID:1716307

Ti12Mn5(PO4)18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Ti–O bond length. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.25 Å) and four longer (2.26 Å) Mn–O bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.25 Å) and four longer (2.26 Å) Mn–O bond lengths. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. All Mn–O bond lengths are 2.27 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P 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: 1716307
• Report Number(s): mp-1217628
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-O-P-Ti
Ti12Mn5(PO4)18
crystal structure