cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665271
title: Materials Data on LaCe4(SiRu)10 by Materials Project

description: Ce4La(RuSi)10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. All Ce–Si bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.24 Å) and four longer (3.25 Å) Ce–Si bond lengths. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.26 Å. There are three inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.40 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ru–Si bond lengths. In the third Ru+2.50+ site, Ru+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.40 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Ru+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and four equivalent Ru+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and four equivalent Ru+2.50+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and four equivalent Ru+2.50+ atoms. In the fifth Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1665272
title: Materials Data on Li3Ni5OF11 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: 10.17188/1665273
title: Materials Data on Li3Co(BO2)5 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: 10.17188/1665274
title: Materials Data on Ba3PtF12 by Materials Project

description: Ba3PtF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent F1- atoms. All Ba–F bond lengths are 2.66 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–3.03 Å. Pt6+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pt–F bond lengths are 1.99 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and one F1- atom. The F–F bond length is 2.11 Å. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and two F1- atoms. The F–F bond length is 1.65 Å. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Pt6+ atom.
DOI: 10.17188/1665275
title: Materials Data on Hf3N2 by Materials Project

description: Hf3N2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Hf3N2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.26 Å. In the second Hf site, Hf is bonded to six N atoms to form distorted edge-sharing HfN6 pentagonal pyramids. There are three shorter (2.28 Å) and three longer (2.32 Å) Hf–N bond lengths. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.24 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form a mixture of face, edge, and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N site, N is bonded to six Hf atoms to form a mixture of face, edge, and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1665276
title: Materials Data on Zr4Pt2N by Materials Project

description: Zr4Pt2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Zr–Pt bond lengths are 2.81 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Pt and two equivalent N atoms. There are two shorter (2.80 Å) and two longer (3.28 Å) Zr–Pt bond lengths. Both Zr–N bond lengths are 2.34 Å. Pt is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 36°.
DOI: 10.17188/1665277
title: Materials Data on LiCo2(PO4)2 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: 10.17188/1665279
title: Materials Data on NiH8(ClO2)2 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: 10.17188/1665280
title: Materials Data on Ca3Y by Materials Project

description: Ca3Y is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Y atoms. All Ca–Ca bond lengths are 3.68 Å. All Ca–Y bond lengths are 3.68 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Y atoms. All Ca–Y bond lengths are 4.25 Å. Y is bonded in a body-centered cubic geometry to fourteen Ca atoms.
DOI: 10.17188/1665281
title: Materials Data on NaU2Cl6 by Materials Project

description: NaU2Cl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.89–2.91 Å. U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.92–3.08 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three equivalent U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra.
DOI: 10.17188/1665282
title: Materials Data on K3Ho by Materials Project

description: K3Ho is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Ho atoms to form distorted KK8Ho4 cuboctahedra that share corners with four equivalent HoK12 cuboctahedra, corners with fourteen equivalent KK8Ho4 cuboctahedra, edges with six equivalent HoK12 cuboctahedra, edges with twelve equivalent KK8Ho4 cuboctahedra, faces with four equivalent HoK12 cuboctahedra, and faces with sixteen equivalent KK8Ho4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.15–4.44 Å. There are two shorter (4.26 Å) and two longer (4.30 Å) K–Ho bond lengths. Ho is bonded to twelve equivalent K atoms to form HoK12 cuboctahedra that share corners with six equivalent HoK12 cuboctahedra, corners with twelve equivalent KK8Ho4 cuboctahedra, edges with eighteen equivalent KK8Ho4 cuboctahedra, faces with eight equivalent HoK12 cuboctahedra, and faces with twelve equivalent KK8Ho4 cuboctahedra.
DOI: 10.17188/1665283
title: Materials Data on CaLaFeSnO6 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: 10.17188/1665285
title: Materials Data on Tl3Ag by Materials Project

description: AgTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Tl atoms to form AgTl12 cuboctahedra that share corners with twelve equivalent AgTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Ag4 cuboctahedra, faces with six equivalent AgTl12 cuboctahedra, and faces with twelve equivalent TlTl8Ag4 cuboctahedra. All Ag–Tl bond lengths are 3.40 Å. Tl is bonded to four equivalent Ag and eight equivalent Tl atoms to form TlTl8Ag4 cuboctahedra that share corners with twelve equivalent TlTl8Ag4 cuboctahedra, edges with eight equivalent AgTl12 cuboctahedra, edges with sixteen equivalent TlTl8Ag4 cuboctahedra, faces with four equivalent AgTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Ag4 cuboctahedra. All Tl–Tl bond lengths are 3.40 Å.
DOI: 10.17188/1665286
title: Materials Data on Li4Si2NiO7 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: 10.17188/1665287
title: Materials Data on LiMn2P5O16 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: 10.17188/1665288
title: Materials Data on Ba3CaTiWO9 by Materials Project

description: Ba3CaTiWO9 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with three equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.35 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with three equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.95–3.38 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.27 Å) and three longer (2.32 Å) Ca–O bond lengths. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.83 Å) and three longer (2.24 Å) Ti–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There is three shorter (1.92 Å) and three longer (2.00 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ti4+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Ti4+ atom.
DOI: 10.17188/1665290
title: Materials Data on Rb2ZnP4(HO2)8 by Materials Project

description: Rb2ZnP4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.65 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms.
DOI: 10.17188/1665292
title: Materials Data on Tb5IrBr9 by Materials Project

description: Tb5IrBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ir and five Br atoms to form distorted TbIrBr5 octahedra that share corners with three TbIr3Br3 octahedra and edges with six TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. The Tb–Ir bond length is 2.72 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.28 Å. In the second Tb site, Tb is bonded to six Br atoms to form a mixture of edge and corner-sharing TbBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tb–Br bond distances ranging from 2.73–2.95 Å. In the third Tb site, Tb is bonded to one Ir and five Br atoms to form distorted TbIrBr5 octahedra that share corners with three TbIr3Br3 octahedra and edges with six TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–Ir bond length is 2.74 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.28 Å. In the fourth Tb site, Tb is bonded to one Ir and five Br atoms to form TbIrBr5 octahedra that share corners with two TbIr3Br3 octahedra and edges with six TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. The Tb–Ir bond length is 2.76 Å. There are a spread of Tb–Br bond distances ranging from 2.90–3.04 Å. In the fifth Tb site, Tb is bonded to three equivalent Ir and three Br atoms to form a mixture of edge and corner-sharing TbIr3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are one shorter (2.85 Å) and two longer (2.86 Å) Tb–Ir bond lengths. There are a spread of Tb–Br bond distances ranging from 3.05–3.10 Å. Ir is bonded to six Tb atoms to form edge-sharing IrTb6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the seventh Br site, Br is bonded in a water-like geometry to two Tb atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms.
DOI: 10.17188/1665293
title: Materials Data on Mn3ReO6 by Materials Project

description: Mn2MnReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Re–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.15 Å) and one longer (2.21 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to one Re6+ and three Mn2+ atoms to form distorted corner-sharing OMn3Re tetrahedra.
DOI: 10.17188/1665295
title: Materials Data on DyPt by Materials Project

description: DyPt is alpha-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.87–3.03 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Dy atoms.
DOI: 10.17188/1665296
title: Materials Data on Lu4MnGe8 by Materials Project

description: Lu4MnGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.88–3.20 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.93–3.11 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to four equivalent Mn and ten Ge atoms. All Lu–Mn bond lengths are 3.18 Å. There are a spread of Lu–Ge bond distances ranging from 3.02–3.36 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.96–3.25 Å. Mn is bonded in a 5-coordinate geometry to four equivalent Lu and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.32–2.36 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Lu, one Mn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Lu and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to six Lu and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to four Lu and two equivalent Mn atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Lu and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.86 Å. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to four Lu and two equivalent Mn atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to four Lu and four equivalent Ge atoms.
DOI: 10.17188/1665297
title: Materials Data on K2BrCl by Materials Project

description: KCl(KBr) is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.32 Å. All K–Cl bond lengths are 3.22 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six equivalent K1+ atoms to form ClK6 octahedra that share corners with six equivalent BrK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 2°.