cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202266
title: Materials Data on Er4Ni13C4 by Materials Project

description: Er4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Er–Ni bond distances ranging from 2.63–3.20 Å. All Er–C bond lengths are 2.70 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.66–3.02 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Er and two equivalent C atoms. Both Ni–C bond lengths are 1.92 Å. In the second Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form NiEr4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiEr4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.40 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Er and two C atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Er, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.42 Å. The Ni–C bond length is 1.87 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Er and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiEr4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Er, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å.
DOI: 10.17188/1202267
title: Materials Data on Bi9I2 by Materials Project

description: Bi9I2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three Bi and three equivalent I atoms. There are one shorter (3.07 Å) and two longer (3.08 Å) Bi–Bi bond lengths. There are one shorter (3.64 Å) and two longer (3.69 Å) Bi–I bond lengths. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.09 Å) and one longer (3.56 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to three Bi atoms. Both Bi–Bi bond lengths are 3.08 Å. In the fourth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four Bi atoms. There are one shorter (3.11 Å) and one longer (3.54 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are two shorter (3.08 Å) and one longer (3.60 Å) Bi–Bi bond lengths. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.11 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.08 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.11 Å. In the ninth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi and two I atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Bi–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to four Bi atoms. In the second I site, I is bonded in a single-bond geometry to one Bi atom.
DOI: 10.17188/1202268
title: Materials Data on MoS2 by Materials Project

description: MoS2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1202279
title: Materials Data on BaNb2O6 by Materials Project

description: BaNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1202280
title: Materials Data on Ho3Ni19B10 by Materials Project

description: Ho3Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two holmium molecules and one Ho2Ni19B10 framework. In the Ho2Ni19B10 framework, Ho3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ho–B bond distances ranging from 2.77–2.92 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the second Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.34 Å. In the third Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.14 Å. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.17 Å. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.09 Å) and two longer (2.30 Å) Ni–B bond lengths. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+ and eight Ni+1.11+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.80 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ho3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.00 Å.
DOI: 10.17188/1202281
title: Materials Data on Ca(AuF6)2 by Materials Project

description: Ca(AuF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AuF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form distorted CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AuF6 octahedra. There are eight shorter (2.58 Å) and four longer (2.87 Å) Ca–F bond lengths. Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of Au–F bond distances ranging from 1.93–1.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ca2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Ca2+ and one Au5+ atom.
DOI: 10.17188/1202282
title: Materials Data on LaNb5O14 by Materials Project

description: LaNb5O14 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent NbO7 pentagonal bipyramids, edges with four equivalent NbO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent NbO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.82–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with two NbO7 pentagonal bipyramids, edges with two equivalent LaO12 cuboctahedra, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.13 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent LaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, an edgeedge with one NbO6 octahedra, edges with two NbO7 pentagonal bipyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.93–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded to two equivalent La3+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1202283
title: Materials Data on NaGdCl4 by Materials Project

description: NaGdCl4 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 2.78–3.30 Å. Gd3+ is bonded to seven Cl1- atoms to form edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.62–2.83 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 Gd3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of corner and edge-sharing ClNa2Gd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Gd2 trigonal pyramids.
DOI: 10.17188/1202284
title: Materials Data on P(HO)3 by Materials Project

description: H3PO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.40 Å. There is one shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the fourth H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fifth H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the sixth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H+0.33+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H+0.33+ atoms.
DOI: 10.17188/1202285
title: Materials Data on K4Be3O5 by Materials Project

description: K4Be3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.02 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.57 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.70 Å) Be–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and two Be2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to four K1+ and two Be2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Be2+ atoms.
DOI: 10.17188/1202286
title: Materials Data on As(BrF2)3 by Materials Project

description: As(BrF3)2Br is Modderite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and two As(BrF3)2 clusters. In each As(BrF3)2 cluster, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one F1- atom. The Br–F bond length is 2.50 Å. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one F1- atom. The Br–F bond length is 2.47 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ and one Br1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ and one Br1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.
DOI: 10.17188/1202287
title: Materials Data on Nd2Tl by Materials Project

description: Nd2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eight Nd and six equivalent Tl atoms. There are two shorter (3.49 Å) and six longer (3.67 Å) Nd–Nd bond lengths. All Nd–Tl bond lengths are 3.67 Å. In the second Nd site, Nd is bonded to six equivalent Nd and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing NdNd6Tl5 trigonal bipyramids. There are three shorter (3.23 Å) and two longer (3.49 Å) Nd–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Nd atoms.
DOI: 10.17188/1202288
title: Materials Data on Ca3C3Cl2 by Materials Project

description: Ca3C3Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three equivalent C+1.33- and three Cl1- atoms to form a mixture of corner and edge-sharing CaC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. There are one shorter (2.49 Å) and two longer (2.59 Å) Ca–C bond lengths. There are one shorter (2.79 Å) and two longer (2.95 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to six C+1.33- and four Cl1- atoms. There are two shorter (2.53 Å) and four longer (2.79 Å) Ca–C bond lengths. There are two shorter (2.80 Å) and two longer (3.32 Å) Ca–Cl bond lengths. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 6-coordinate geometry to five Ca2+ and one C+1.33- atom. The C–C bond length is 1.33 Å. In the second C+1.33- site, C+1.33- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent C+1.33- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ca2+ atoms to form ClCa4 tetrahedra that share corners with two equivalent ClCa4 tetrahedra and edges with four equivalent ClCa6 octahedra. In the second Cl1- site, Cl1- is bonded to six Ca2+ atoms to form distorted ClCa6 octahedra that share corners with two equivalent ClCa6 octahedra, edges with two equivalent ClCa6 octahedra, and edges with four equivalent ClCa4 tetrahedra. The corner-sharing octahedral tilt angles are 59°.
DOI: 10.17188/1202289
title: Materials Data on Na3P6N11 by Materials Project

description: Na3P6N11 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.48 Å) and three longer (2.84 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Na–N bond distances ranging from 2.87–3.19 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.46 Å) and three longer (2.73 Å) Na–N bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.74 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.74 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Na1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two P5+ atoms. In the third N3- site, N3- is bonded in a water-like geometry to two equivalent Na1+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Na1+ and three equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two P5+ atoms.
DOI: 10.17188/1202290
title: Materials Data on K2PdF4 by Materials Project

description: K2PdF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.11 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pd2+ atom.
DOI: 10.17188/1202291
title: Materials Data on Ba4P2O by Materials Project

description: Ba4P2O crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent P3- and one O2- atom. There are a spread of Ba–P bond distances ranging from 3.18–3.71 Å. The Ba–O bond length is 2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four equivalent P3- and two equivalent O2- atoms. There are two shorter (3.36 Å) and two longer (3.58 Å) Ba–P bond lengths. Both Ba–O bond lengths are 2.65 Å. P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1202292
title: Materials Data on K3BrO by Materials Project

description: K3OBr is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both K–O bond lengths are 2.64 Å. All K–Br bond lengths are 3.73 Å. O2- is bonded to six equivalent K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent BrK12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded to twelve equivalent K1+ atoms to form BrK12 cuboctahedra that share corners with twelve equivalent BrK12 cuboctahedra, faces with six equivalent BrK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.
DOI: 10.17188/1202293
title: Materials Data on Th6CoBr15 by Materials Project

description: Th6CoBr15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th6CoBr15 frameworks. Th is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing ThCoBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Th–Co bond length is 2.79 Å. There are four shorter (2.93 Å) and one longer (3.09 Å) Th–Br bond lengths. Co is bonded in an octahedral geometry to six equivalent Th atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms. In the second Br site, Br is bonded in a linear geometry to two equivalent Th atoms.