Materials Data on K3SrPCO7 by Materials Project

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

DOI:https://doi.org/10.17188/1301470· OSTI ID:1301470

K3SrCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one SrO6 octahedra, and a faceface with one KO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of K–O bond distances ranging from 2.68–3.15 Å. Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent KO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent KO7 pentagonal bipyramids, and faces with two equivalent KO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.44–2.64 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SrO6 octahedra, corners with four equivalent KO7 pentagonal bipyramids, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sr2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Sr2+, 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: 1301470
• Report Number(s): mp-772777
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-K-O-P-Sr
K3SrPCO7
crystal structure