Materials Data on K5Mn2B2P5O21 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1653588· OSTI ID:1653588

K5Mn2B2P5O21 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.85 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.29 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.31 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.44 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.85 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.00 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. In the tenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.30 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO4 tetrahedra and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO4 tetrahedra and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one B3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mn3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mn3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ 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: 1653588
• Report Number(s): mp-1226339
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-K-Mn-O-P
K5Mn2B2P5O21
crystal structure