Title: Materials Data on K2V3P4H4O19 by Materials Project

Abstract

K2V3P4H4O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.16 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.15 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.17 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of V–O bond distances ranging from 1.71–2.12 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6more » octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of V–O bond distances ranging from 1.69–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of V–O bond distances ranging from 1.68–2.27 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of V–O bond distances ranging from 1.68–2.28 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–O bond distances ranging from 1.69–2.16 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of V–O bond distances ranging from 1.71–2.12 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two V4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two V4+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V4+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted linear geometry to two V4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V4+ atoms.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-743881

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; K2V3P4H4O19; H-K-O-P-V

OSTI Identifier:

1288121

DOI:

https://doi.org/10.17188/1288121