Materials Data on KZn2(PO4)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1734215· OSTI ID:1734215

KZn2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with four PO4 tetrahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–3.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–72°. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent KO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one Zn, 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: 1734215
• Report Number(s): mp-1194488
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-O-P-Zn
KZn2(PO4)2
crystal structure