cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1724855
title: Materials Data on Tb2Co7 by Materials Project

description: Tb2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Tb–Co bond distances ranging from 2.86–3.09 Å. In the fourth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. In the sixth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to four Tb and eight Co atoms to form CoTb4Co8 cuboctahedra that share corners with sixteen CoTb4Co8 cuboctahedra, edges with ten CoTb4Co8 cuboctahedra, and faces with ten CoTb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the second Co site, Co is bonded to six equivalent Tb and six equivalent Co atoms to form CoTb6Co6 cuboctahedra that share corners with twelve equivalent CoTb5Co7 cuboctahedra, edges with six equivalent CoTb6Co6 cuboctahedra, and faces with eighteen equivalent CoTb5Co7 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb and six Co atoms. There are three shorter (2.43 Å) and three longer (2.44 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to four Tb and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb and six Co atoms. There are three shorter (2.42 Å) and two longer (2.45 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four equivalent Tb and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTb4Co8 cuboctahedra. There are two shorter (2.45 Å) and four longer (2.48 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to five Tb and seven Co atoms to form distorted CoTb5Co7 cuboctahedra that share corners with seventeen CoTb4Co8 cuboctahedra, edges with eight CoTb4Co8 cuboctahedra, and faces with fourteen CoTb6Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the eighth Co site, Co is bonded to four Tb and eight Co atoms to form CoTb4Co8 cuboctahedra that share corners with sixteen CoTb5Co7 cuboctahedra, edges with ten CoTb4Co8 cuboctahedra, and faces with ten CoTb4Co8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Co–Co bond lengths.
DOI: 10.17188/1724856
title: Materials Data on ErHfF7 by Materials Project

description: ErHfF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.17–2.34 Å. Hf4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Hf–F bond distances ranging from 2.00–2.03 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Er3+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Er3+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Er3+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Er3+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Er3+ and one Hf4+ atom.
DOI: 10.17188/1724857
title: Materials Data on YFeGe2 by Materials Project

description: YFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to five equivalent Fe and ten Ge atoms. There are four shorter (3.29 Å) and one longer (3.37 Å) Y–Fe bond lengths. There are a spread of Y–Ge bond distances ranging from 3.13–3.21 Å. Fe is bonded in a 5-coordinate geometry to five equivalent Y and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.29–2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Y, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Fe atoms.
DOI: 10.17188/1724858
title: Materials Data on CaCr3F6 by Materials Project

description: CaCr3F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in an octahedral geometry to six F atoms. There are a spread of Ca–F bond distances ranging from 2.21–2.41 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 1.97 Å. In the second Cr site, Cr is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cr–F bond length. In the third Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 2.08 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to one Ca and two Cr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Cr atom. In the third F site, F is bonded in a water-like geometry to one Ca and one Cr atom.
DOI: 10.17188/1724859
title: Materials Data on Li2W2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1724860
title: Materials Data on Zn3P6N12Cl by Materials Project

description: Zn3P6N12Cl crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to three N+2.92- and one Cl1- atom to form ZnN3Cl tetrahedra that share corners with two equivalent ZnN3Cl tetrahedra and corners with six equivalent PN4 tetrahedra. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. The Zn–Cl bond length is 2.50 Å. P5+ is bonded to four N+2.92- atoms to form PN4 tetrahedra that share corners with three equivalent ZnN3Cl tetrahedra and corners with four equivalent PN4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.65 Å) P–N bond length. There are three inequivalent N+2.92- sites. In the first N+2.92- site, N+2.92- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N+2.92- site, N+2.92- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent P5+ atoms. In the third N+2.92- site, N+2.92- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent P5+ atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1724861
title: Materials Data on SbPb4 by Materials Project

description: Pb4Sb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Pb and three equivalent Sb atoms. All Pb–Pb bond lengths are 3.62 Å. All Pb–Sb bond lengths are 3.37 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing PbPb12 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.56 Å) Pb–Pb bond lengths. Sb is bonded in a distorted hexagonal planar geometry to six equivalent Pb atoms.
DOI: 10.17188/1724862
title: Materials Data on Na4MoO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1724863
title: Materials Data on Li6VO4F by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1724864
title: Materials Data on Bi4(TeS)3 by Materials Project

description: Bi4(TeS)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeS)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.04 Å. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form BiTe3S3 octahedra that share corners with three equivalent BiS6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.03 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.79 Å) and three longer (3.02 Å) Bi–S bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.05 Å. All Bi–S bond lengths are 3.00 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent S2- atoms. All Te–S bond lengths are 4.01 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the second S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.
DOI: 10.17188/1724866
title: Materials Data on NaHoCl4 by Materials Project

description: NaHoCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.78–3.28 Å. Ho3+ is bonded to seven Cl1- atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.57–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Ho2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of corner and edge-sharing ClNa2Ho2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1724867
title: Materials Data on AlH12(OF)5 by Materials Project

description: AlH10O4F5H2O crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two water molecules and one AlH10O4F5 framework. In the AlH10O4F5 framework, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Al–F bond distances ranging from 1.81–1.88 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms.
DOI: 10.17188/1724868
title: Materials Data on CdFe3S4 by Materials Project

description: Fe3CdS4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.35 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.34 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.32 Å) Fe–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.53 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Cd2+ atom to form corner-sharing SCdFe3 tetrahedra. In the second S2- site, S2- is bonded to four Fe2+ atoms to form corner-sharing SFe4 tetrahedra. In the third S2- site, S2- is bonded to four Fe2+ atoms to form corner-sharing SFe4 tetrahedra. In the fourth S2- site, S2- is bonded to one Fe2+ and three equivalent Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra.
DOI: 10.5281/zenodo.4490821
title: manual large-variance clone validation results

description: Manual large-variance clone validation results
DOI: 10.17188/1724869
title: Materials Data on Pr3Dy by Materials Project

description: DyPr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Pr atoms to form DyPr12 cuboctahedra that share corners with twelve equivalent DyPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Dy4 cuboctahedra, faces with six equivalent DyPr12 cuboctahedra, and faces with twelve equivalent PrPr8Dy4 cuboctahedra. All Dy–Pr bond lengths are 3.67 Å. Pr is bonded to four equivalent Dy and eight equivalent Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with twelve equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen equivalent PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Dy4 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å.
DOI: 10.17188/1724870
title: Materials Data on TiNF5 by Materials Project

description: TiF4NF crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen monofluoroamine molecules and two TiF4 ribbons oriented in the (0, 0, 1) direction. In each TiF4 ribbon, there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.75–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to five F1- atoms to form corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.00 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1724871
title: Materials Data on Zn3CrSe4 by Materials Project

description: CrZn3Se4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with twelve equivalent ZnSe4 tetrahedra. All Cr–Se bond lengths are 2.50 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. Se2- is bonded to one Cr2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Cr tetrahedra.
DOI: 10.17188/1724872
title: Materials Data on TmSbIr by Materials Project

description: TmIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Sb atoms. There are one shorter (2.96 Å) and four longer (3.18 Å) Tm–Ir bond lengths. There are a spread of Tm–Sb bond distances ranging from 3.15–3.39 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.67–2.76 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ir atoms.
DOI: 10.17188/1724873
title: Materials Data on Nb4C3 by Materials Project

description: Nb4C3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Nb4C3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing NbC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.28 Å) Nb–C bond lengths. In the second Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.16 Å. In the third Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.18 Å. In the fourth Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Nb–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge, corner, and face-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge, corner, and face-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°.