cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204156
title: Materials Data on Ho3AlC by Materials Project

description: Ho3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ho–Al bond lengths are 3.43 Å. Both Ho–C bond lengths are 2.43 Å. Al is bonded to twelve equivalent Ho atoms to form AlHo12 cuboctahedra that share corners with twelve equivalent AlHo12 cuboctahedra, faces with six equivalent AlHo12 cuboctahedra, and faces with eight equivalent CHo6 octahedra. C is bonded to six equivalent Ho atoms to form CHo6 octahedra that share corners with six equivalent CHo6 octahedra and faces with eight equivalent AlHo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204157
title: Materials Data on AgBiS2 by Materials Project

description: AgBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–S bond lengths are 2.80 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–S bond lengths are 2.86 Å. S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204158
title: Materials Data on Hg2PCl2 by Materials Project

description: Hg2PCl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to two equivalent P2- and six Cl1- atoms. Both Hg–P bond lengths are 2.48 Å. There are two shorter (3.26 Å) and four longer (3.51 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one P2- and five Cl1- atoms. The Hg–P bond length is 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.47–3.31 Å. P2- is bonded to three Hg2+ and one P2- atom to form corner-sharing PHg3P tetrahedra. The P–P bond length is 2.21 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to six Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Hg2+ atoms.
DOI: 10.17188/1204159
title: Materials Data on Sr(MnSb)2 by Materials Project

description: Sr(MnSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Sb3- atoms to form SrSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent SrSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Sr–Sb bond lengths are 3.38 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent SrSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent SrSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are three shorter (2.77 Å) and one longer (2.78 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Sr2+ and four equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing SbSr3Mn4 pentagonal bipyramids.
DOI: 10.17188/1204161
title: Materials Data on BaAg8S5 by Materials Project

description: BaAg8S5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.46 Å. There are nine inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–3.53 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.24 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.15 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–3.13 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.92 Å. In the seventh Ag1+ site, Ag1+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ag–S bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.49 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to one Ba2+ and seven Ag1+ atoms. In the fifth S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to two Ba2+ and four Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Ag1+ atoms.
DOI: 10.17188/1204162
title: Materials Data on Sr2Ru3O10 by Materials Project

description: Sr2Ru3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.16 Å. There are two inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ru–O bond length. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.89 Å) and four longer (1.93 Å) Ru–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ru+5.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ru+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two Ru+5.33+ atoms.
DOI: 10.17188/1204163
title: Materials Data on La5Sb3Br by Materials Project

description: La5Sb3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to five equivalent Sb3- and two equivalent Br1- atoms to form distorted LaSb5Br2 pentagonal bipyramids that share corners with eight equivalent LaSb6 octahedra, corners with eight equivalent LaSb5Br2 pentagonal bipyramids, edges with two equivalent LaSb5Br2 pentagonal bipyramids, faces with four equivalent LaSb6 octahedra, and faces with six equivalent LaSb5Br2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–56°. There are three shorter (3.31 Å) and two longer (3.56 Å) La–Sb bond lengths. Both La–Br bond lengths are 3.15 Å. In the second La2+ site, La2+ is bonded to six equivalent Sb3- atoms to form distorted LaSb6 octahedra that share corners with six equivalent LaSb6 octahedra, corners with twelve equivalent LaSb5Br2 pentagonal bipyramids, edges with three equivalent LaSb6 octahedra, faces with two equivalent LaSb6 octahedra, and faces with six equivalent LaSb5Br2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. All La–Sb bond lengths are 3.46 Å. Sb3- is bonded in a 9-coordinate geometry to nine La2+ atoms. Br1- is bonded to six equivalent La2+ atoms to form face-sharing BrLa6 octahedra.
DOI: 10.17188/1204164
title: Materials Data on RbAg5Se3 by Materials Project

description: RbAg5Se3 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.65 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–3.36 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 3.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Ag1+ atoms. In the second Se2- site, Se2- is bonded to twelve Ag1+ atoms to form a mixture of distorted face and corner-sharing SeAg12 cuboctahedra.
DOI: 10.17188/1204165
title: Materials Data on KC60 by Materials Project

description: KC60 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two KC60 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 4-coordinate geometry to four equivalent C+0.02- atoms. All K–C bond lengths are 3.50 Å. There are sixteen inequivalent C+0.02- sites. In the first C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the second C+0.02- site, C+0.02- is bonded to four C+0.02- atoms to form edge-sharing CC4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) C–C bond length. In the third C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. Both C–C bond lengths are 1.45 Å. In the fifth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the sixth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. Both C–C bond lengths are 1.45 Å. In the seventh C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.39 Å) and one longer (1.43 Å) C–C bond length. In the eighth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the ninth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.41 Å) and two longer (1.45 Å) C–C bond length. In the tenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.47 Å. In the eleventh C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the twelfth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.45 Å. In the thirteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to one K1+ and three C+0.02- atoms. The C–C bond length is 1.39 Å. In the fourteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the fifteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the sixteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.40 Å.
DOI: 10.17188/1204166
title: Materials Data on Ge3Cl8 by Materials Project

description: Ge(GeCl3)4GeCl4 is Ammonia-like structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight germanium molecules, eight germanium tetrachloride molecules, and thirty-two trichlorogermane molecules.
DOI: 10.17188/1204167
title: Materials Data on Nb3TeI7 by Materials Project

description: Nb3TeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Nb3TeI7 sheets oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.77–3.06 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.
DOI: 10.17188/1204168
title: Materials Data on CsSbSe2 by Materials Project

description: CsSbSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.19 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–3.07 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–3.08 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth Se2- site, Se2- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1204169
title: Materials Data on Tl2Te2O5 by Materials Project

description: Tl2Te2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Tl2Te2O5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.34 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–2.91 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.31 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form distorted edge-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.93–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Te4+ atoms.
DOI: 10.17188/1204170
title: Materials Data on K2TeS3 by Materials Project

description: K2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.21–3.66 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of K–S bond distances ranging from 3.20–3.35 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three K1+ and one Te4+ atom. In the second S2- site, S2- is bonded to five K1+ and one Te4+ atom to form distorted SK5Te octahedra that share corners with four equivalent SK5Te octahedra, a cornercorner with one SK4Te trigonal bipyramid, edges with two equivalent SK5Te octahedra, and edges with five equivalent SK4Te trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–16°. In the third S2- site, S2- is bonded to four K1+ and one Te4+ atom to form distorted SK4Te trigonal bipyramids that share a cornercorner with one SK5Te octahedra, corners with four equivalent SK4Te trigonal bipyramids, and edges with five equivalent SK5Te octahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1204171
title: Materials Data on Rb2AgCl3 by Materials Project

description: Rb2AgCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with seven RbCl7 pentagonal bipyramids, edges with seven RbCl7 pentagonal bipyramids, edges with four equivalent AgCl4 tetrahedra, and faces with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.35–3.49 Å. In the second Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with three equivalent RbCl7 pentagonal bipyramids, corners with four equivalent AgCl4 tetrahedra, edges with eleven RbCl7 pentagonal bipyramids, and edges with three equivalent AgCl4 tetrahedra. There are a spread of Rb–Cl bond distances ranging from 3.29–3.59 Å. Ag1+ is bonded to four Cl1- atoms to form AgCl4 tetrahedra that share corners with four equivalent RbCl7 pentagonal bipyramids, corners with two equivalent AgCl4 tetrahedra, and edges with seven RbCl7 pentagonal bipyramids. There are a spread of Ag–Cl bond distances ranging from 2.61–2.64 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ag1+ atoms. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 23–54°. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 53–54°.
DOI: 10.17188/1204172
title: Materials Data on KAuBr4 by Materials Project

description: KAuBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.95 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom.
DOI: 10.17188/1204173
title: Materials Data on K4Sb2O3 by Materials Project

description: K4SbO3Sb crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two antimony molecules and two K4SbO3 sheets oriented in the (0, 0, 1) direction. In each K4SbO3 sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.19 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.95 Å. In the fourth K1+ site, K1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All K–O bond lengths are 2.56 Å. Sb1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.93 Å. O2- is bonded to five K1+ and one Sb1+ atom to form a mixture of distorted face and corner-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–60°.
DOI: 10.17188/1204174
title: Materials Data on Nb3ClO7 by Materials Project

description: Nb3O7Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Nb–O bond distances ranging from 1.83–2.27 Å. The Nb–Cl bond length is 2.65 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.82–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb5+ atoms.