DOI: 10.17188/1704391
title: Materials Data on Li3V2P4(HO8)2 by Materials Project

description: 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 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 1.79 Å. There is two shorter (1.71 Å) and one longer (2.13 Å) Li–O bond length. In the second 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 1.83 Å. The Li–H bond length is 1.74 Å. There are a spread of Li–O bond distances ranging from 1.65–2.12 Å. In the third 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 1.76–2.08 Å. In the fourth 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 1.73–2.03 Å. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+, one H1+, and three O2- atoms. The Li–P bond length is 1.81 Å. The Li–H bond length is 1.77 Å. There are a spread of Li–O bond distances ranging from 1.65–2.18 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 1.83 Å. The Li–H bond length is 1.73 Å. There are a spread of Li–O bond distances ranging from 1.58–2.12 Å. There are four inequivalent V+3.50+ sites. In the first 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 1.48–2.00 Å. In the second 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 1.57–2.09 Å. In the third 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 1.41–2.07 Å. In the fourth 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 1.60–1.98 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 1.66–2.07 Å. In the second 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 1.65–2.07 Å. In the third 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 1.39–1.62 Å. In the fourth 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 1.46–1.58 Å. In the fifth 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 1.42–1.64 Å. In the sixth 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 1.42–1.61 Å. In the seventh 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 1.58–2.11 Å. In the eighth 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 1.60–2.09 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two Li1+ and two O2- atoms. There are one shorter (0.73 Å) and one longer (1.00 Å) H–O bond lengths. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two Li1+ and two O2- atoms. There are one shorter (0.72 Å) and one longer (1.00 Å) H–O bond lengths. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.71 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 1.41 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees 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 Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ 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 V+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+3.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+3.50+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+3.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ 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 bent 120 degrees geometry to one P5+ and one H1+ atom.