Title: Materials Data on K4Li3Nb18P12(WO42)2 by Materials Project

Abstract

K4Li3Nb18P12(WO42)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent WO6 octahedra, corners with six NbO6 octahedra, and edges with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. There are a spread of K–O bond distances ranging from 3.16–3.24 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.83 Å) and two longer (2.84 Å) K–O bond lengths. In the third K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with eight NbO6 octahedra and edges with four PO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.19–3.39 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to four O atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) K–O bond lengths. There are three inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonalmore » bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. There are eleven inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Nb–O bond distances ranging from 1.91–2.06 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.83–2.22 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.08 Å. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with four NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Nb–O bond distances ranging from 1.86–2.09 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 1.87–2.13 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Nb–O bond distances ranging from 1.85–2.21 Å. W is bonded to six O atoms to form WO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of W–O bond distances ranging from 1.80–2.16 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra, corners with two equivalent WO6 octahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–43°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are fifty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Nb and one W atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one K, one W, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one K and two Nb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Org.:

MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:

1308234

Report Number(s):

mp-849406

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Resource Type:

Data

Resource Relation:

Related Information: https://materialsproject.org/citing

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; crystal structure; K4Li3Nb18P12(WO42)2; K-Li-Nb-O-P-W