DOI: 10.17188/1282989
title: Materials Data on NaTaO3 by Materials Project

description: NaTaO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first 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 1.90–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.85 Å. In the third 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 2.13–2.92 Å. In the fourth 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 2.29–2.81 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.37 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.74 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.01 Å. In the eighth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.96 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.68–2.47 Å. In the second Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.57–2.51 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 2.01–2.33 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.70–2.62 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.59–2.56 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.70–2.46 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.77–2.54 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.76–2.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Ta5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and two Ta5+ atoms.