Title: Materials Data on K15Nd7Zr9(PO4)24 by Materials Project

Abstract

K15Nd7Zr9(PO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.88–3.22 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.93–3.22 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.32 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.84–3.33 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.34 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.93–3.22 Å. In the seventh K site, K is bonded in a 2-coordinate geometry to elevenmore » O atoms. There are a spread of K–O bond distances ranging from 2.91–3.37 Å. In the eighth K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.87–3.39 Å. In the ninth K site, K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.94–3.41 Å. In the tenth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.38 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.85–3.39 Å. In the twelfth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.87–3.16 Å. In the thirteenth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.40 Å. In the fourteenth K site, K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.84–3.36 Å. In the fifteenth K site, K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.88–3.41 Å. There are seven inequivalent Nd sites. In the first Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.37 Å. In the second Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.31–2.37 Å. In the third Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.39 Å. In the fourth Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.28–2.39 Å. In the fifth Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.38 Å. In the sixth Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.35 Å. In the seventh Nd site, Nd is bonded to six O atoms to form NdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.31–2.38 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.14 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.14 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.18 Å. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NdO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NdO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There is one shorter (1.52 Å) and three 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 a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. 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 a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. 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 a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NdO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NdO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NdO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–50°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NdO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–55°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NdO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three NdO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three NdO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the twentieth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NdO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the twenty-first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three NdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twenty-second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twenty-third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NdO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–39°. There is one shorte« less

Authors:

The Materials Project

Publication Date:

Mon Nov 18 00:00:00 EST 2013

Other Number(s):

mp-686607

DOE Contract Number:  

AC02-05CH11231; EDCBEE

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)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; K15Nd7Zr9(PO4)24; K-Nd-O-P-Zr

OSTI Identifier:

1284364

DOI:

https://doi.org/10.17188/1284364