Materials Data on Na2Sr3Zr(C2O7)3 by Materials Project

Abstract

Na2Sr3Zr(C2O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.57 Å. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.87 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. Zr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.42 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr, one Zr, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, two Sr, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Sr, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Sr, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sr, one Zr, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Sr, one Zr, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two O atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) O–O bond length. In the eleventh O site, O is bonded in an L-shaped geometry to one Sr and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sr, and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sr, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Sr, and one C atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom.