Materials Data on Ba(NaSi2)2 by Materials Project

Abstract

Na2BaSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.12–3.26 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 2.91–3.21 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.28–3.46 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.70 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, four Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to two equivalent Na, two equivalent Ba, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Na, one Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Ba, and three Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms.