DOI: 10.17188/1722735
title: Materials Data on Ca10Nb5InO24 by Materials Project

description: Ca10Nb5InO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to two Ca2+ and four O2- atoms. There are one shorter (1.98 Å) and one longer (2.11 Å) Ca–Ca bond lengths. There are a spread of Ca–O bond distances ranging from 1.67–2.10 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+ and four O2- atoms. The Ca–Ca bond length is 2.13 Å. There are a spread of Ca–O bond distances ranging from 1.71–2.03 Å. In the third Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+, one Nb5+, and five O2- atoms. The Ca–Nb bond length is 2.15 Å. There are a spread of Ca–O bond distances ranging from 2.06–2.69 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Nb5+, one In3+, and four O2- atoms. The Ca–Nb bond length is 1.96 Å. The Ca–In bond length is 2.10 Å. There are a spread of Ca–O bond distances ranging from 2.14–2.57 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to two Nb5+ and seven O2- atoms. There are one shorter (1.98 Å) and one longer (2.09 Å) Ca–Nb bond lengths. There are a spread of Ca–O bond distances ranging from 2.14–3.07 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+, one Nb5+, and five O2- atoms. The Ca–Nb bond length is 2.05 Å. There are a spread of Ca–O bond distances ranging from 2.26–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+, one Nb5+, and six O2- atoms. The Ca–Nb bond length is 2.03 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.93 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one Nb5+, one In3+, and three O2- atoms. The Ca–Nb bond length is 2.13 Å. The Ca–In bond length is 1.98 Å. There are a spread of Ca–O bond distances ranging from 1.95–2.42 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one Nb5+ and four O2- atoms. The Ca–Nb bond length is 2.03 Å. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to two Nb5+ and four O2- atoms. There are one shorter (2.00 Å) and one longer (2.06 Å) Ca–Nb bond lengths. There are a spread of Ca–O bond distances ranging from 2.12–3.06 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to two Ca2+ and five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.45–2.67 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to two Ca2+ and five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.28–2.70 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to two Ca2+ and five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.28–2.73 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to two Ca2+ and five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.28–2.69 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.51–1.90 Å. In3+ is bonded in a 6-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of In–O bond distances ranging from 1.66–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one Nb5+, and one O2- atom. The O–O bond length is 1.64 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.87–2.39 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one O2- atom. The O–O bond length is 1.68 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.80–2.55 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one Nb5+, and one O2- atom. The O–O bond length is 1.69 Å. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Nb5+, one In3+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Nb5+, and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nb5+, one In3+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nb5+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nb5+, and two O2- atoms. The O–O bond length is 1.88 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Nb5+, and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+, one Nb5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+, one Nb5+, and two O2- atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Nb5+, one In3+, and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to two Ca2+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one Nb5+, and one O2- atom.