DOI: 10.17188/1475676
title: Materials Data on La5Sm3VCr7O20 by Materials Project

description: Sm3La5VCr7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.42 Å. In the third Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.21–2.47 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.47 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.42 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 2.18–2.52 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.64 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 1.50–2.36 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 1.55–2.33 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 1.52–2.34 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.54–2.93 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.54–2.82 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.14–2.64 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.70 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.60 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.92 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.44 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.85 Å. In the eighth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.88 Å. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.83 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.61–2.50 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.58–3.06 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.59–2.60 Å. In the thirteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.59–2.94 Å. In the fourteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.67–2.80 Å. In the fifteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.55–2.85 Å. In the sixteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.64–2.81 Å. In the seventeenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.95 Å. In the eighteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.62–2.82 Å. In the nineteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.60–2.80 Å. In the twentieth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.61–2.83 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.11 Å) and one longer (2.15 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.06–2.72 Å. In the third V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.47 Å. In the fourth V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.58 Å. There are twenty-eight inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.58–2.07 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–2.12 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.07 Å. In the fourth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–2.05 Å. In the fifth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.08 Å. In the sixth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–2.04 Å. In the seventh Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.56–2.09 Å. In the eighth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–2.03 Å. In the ninth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.59 Å. In the tenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.68 Å. In the eleventh Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.51 Å. In the twelfth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.63 Å. In the thirteenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.15–2.64 Å. In the fourteenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.70 Å. In the fifteenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.67 Å. In the sixteenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.65 Å. In the seventeenth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.27–2.82 Å. In the eighteenth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.27–2.65 Å. In the nineteenth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.21–2.77 Å. In the twentieth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.32–2.72 Å. In the twenty-first Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.29–2.75 Å. In the twenty-second Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.31–2.73 Å. In the twenty-third Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.25–2.70 Å. In the twenty-fourth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.22–2.71 Å. In the twenty-fifth Cr2+ site, Cr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.19–2.72 Å. In the twenty-sixth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.23–2.73 Å. In the twenty-seventh Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.30–2.69 Å. In the twenty-eighth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.70 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.79 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and two Cr2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and two Cr2+ atoms. In the fourteenth O2- site, O2- is bon