DOI: 10.17188/1292766
title: Materials Data on Na2In2P4H6O17 by Materials Project

description: Na2In2P4H6O17 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2In2P4H6O17 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 1.66–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 1.96 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Na–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) In–O bond length. In the second In3+ site, In3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.31 Å) and one longer (1.47 Å) In–O bond length. There are four inequivalent P5+ sites. In the first 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 1.51–1.97 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.93 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.34 Å) and one longer (1.47 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.57 Å) and two longer (1.81 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (0.64 Å) and one longer (0.95 Å) H–O bond lengths. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.53 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.20 Å. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (0.77 Å) and one longer (1.08 Å) H–O bond lengths. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.59 Å. In the sixth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.62 Å) H–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one P5+, one H1+, and one O2- atom. The O–O bond length is 1.78 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+ and two O2- atoms. The O–O bond length is 2.23 Å. In the thirteenth O2- site, O2- is bonded in an L-shaped geometry to one In3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one P5+ atom.