Materials Data on Na2MnP2O7 by Materials Project

Abstract

Na2MnP2O7 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 2.09–2.66 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 1.96–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Na–P bond length is 2.21 Å. There is one shorter (1.50 Å) and one longer (1.84 Å) Na–O bond length. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Na–P bond length is 2.06 Å. There is one shorter (1.71 Å) and one longer (2.04 Å) Na–O bond length. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.59–2.38 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.61–2.32 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.95 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.87–2.46 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.41 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.68–2.03 Å. In the third Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.18–2.86 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.71–2.05 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.11 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.65 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.09 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.23 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.46–2.07 Å. In the sixth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.71 Å. In the seventh P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.08–1.92 Å. In the eighth P5+ site, P5+ is bonded in a 2-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.25 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom.