Title: Materials Data on Rb8Ti3Cr2Ni3(P2O7)8 by Materials Project

Abstract

Rb8Ti3Cr2Ni3(P2O7)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.45 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.34 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.48 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.45 Å. In the fifth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.33 Å. In the sixth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.47 Å. In the seventh Rb site, Rb is bonded in a 10-coordinate geometry to tenmore » O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.49 Å. In the eighth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.34 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. In the second Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.11 Å. In the third Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two TiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two TiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Ti, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two Rb, one Ni, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Rb, one Ti, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Rb, one Ni, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Rb, one Ni, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Ti, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Rb, one Ti, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ni, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Rb, one Ni, and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Rb, one Ti, and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Rb and two P atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Rb and two P atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ni, and one P atom. In the fourteenth O site, O is bonded in a linear geometry to one Rb, one Ti, and one P atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Ti, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Rb, one Ni, and one P atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ni, and one P atom. In the eighteenth O site, O is bonded in a distorted linear geometry to one Rb, one Ti, and one P atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Rb, one Ni, and one P atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Rb and two P atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Rb and two P atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Rb, one Ti, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Rb, one Ni, and one P atom. In the twenty-fifth O site, O is bonded in a distorted linear geometry to one Rb, one Ti, and one P atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ni, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Rb, one Cr, and one P atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Ni, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Rb, one Ni, and one« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-1173606

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; Rb8Ti3Cr2Ni3(P2O7)8; Cr-Ni-O-P-Rb-Ti

OSTI Identifier:

1720678

DOI:

https://doi.org/10.17188/1720678