Title: Materials Data on Na3YH6(CO4)3 by Materials Project

Abstract

Na3YH6(CO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.75 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.53 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the third C4+ site, C4+ is bondedmore » in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted corner-sharing ONa3C tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted corner-sharing ONa3C tetrahedra. In the eighth O2- site, O2- is bonded to two Na1+, one C4+, and one H1+ atom to form distorted corner-sharing ONa2HC tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Y3+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-734150

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; Na3YH6(CO4)3; C-H-Na-O-Y

OSTI Identifier:

1287740

DOI:

https://doi.org/10.17188/1287740