Materials Data on Li3V2P4(HO8)2 by Materials Project

Abstract

Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.68–2.76 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one P5+, one H1+, and three O2- atoms. The Li–P bond length is 1.86 Å. The Li–H bond length is 1.74 Å. There are a spread of Li–O bond distances ranging from 1.67–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one P5+, one H1+, and three O2- atoms. The Li–P bond length is 1.82 Å. The Li–H bond length is 1.78 Å. There are a spread of Li–O bond distances ranging from 1.70–2.21 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.71–2.10 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one P5+, one H1+, and three O2- atoms. The Li–P bond length is 1.82 Å. The Li–H bond length is 1.76 Å. There are a spread of Li–O bond distances ranging from 1.64–2.14 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.55–2.03 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.52–1.99 Å. In the third V+3.50+ site, V+3.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.03 Å. In the fourth V+3.50+ site, V+3.50+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.48–2.08 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.63 Å. In the second P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.42–1.66 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 1.61–2.06 Å. In the fourth 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 1.59–2.04 Å. In the fifth 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 1.56–2.12 Å. In the sixth 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 1.65–2.08 Å. In the seventh P5+ site, P5+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.64 Å. In the eighth P5+ site, P5+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.43–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.42 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Li1+ and two O2- atoms. There are one shorter (0.75 Å) and one longer (1.03 Å) H–O bond lengths. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two Li1+ and two O2- atoms. There are one shorter (0.75 Å) and one longer (0.95 Å) H–O bond lengths. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one O2- atom. The O–O bond length is 1.97 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+, one P5+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V+3.50+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one V+3.50+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one P5+, and one H1+ atom.