DOI: 10.17188/1742100
title: Materials Data on Ba2Na2Zr2Si6O23 by Materials Project

description: Na2Ba2Zr2Si6O23 crystallizes in the monoclinic P2_1/c 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 four O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.40 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.17 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.19 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.21 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.61 Å) and two longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Zr, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Zr, and one Si atom. In the third O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one Zr, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ba, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a water-like geometry to one Na and one Ba atom. In the thirteenth O site, O is bonded in a water-like geometry to one Na and one Ba atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Ba, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Ba, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Ba, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Ba, and one Si atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Ba, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Ba and two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Si atoms. In the twenty-third O site, O is bonded in a linear geometry to one Zr and one Si atom.