cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190595
title: Materials Data on Sr3P4 by Materials Project

description: Sr3P4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight P+1.50- atoms. There are a spread of Sr–P bond distances ranging from 3.08–3.28 Å. In the second Sr2+ site, Sr2+ is bonded to eight P+1.50- atoms to form SrP8 hexagonal bipyramids that share corners with four equivalent SrP8 hexagonal bipyramids, corners with four equivalent PSr6P pentagonal bipyramids, and edges with two equivalent SrP8 hexagonal bipyramids. There are a spread of Sr–P bond distances ranging from 3.03–3.30 Å. There are two inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a 8-coordinate geometry to six Sr2+ and two P+1.50- atoms. There are one shorter (2.24 Å) and one longer (2.32 Å) P–P bond lengths. In the second P+1.50- site, P+1.50- is bonded to six Sr2+ and one P+1.50- atom to form distorted PSr6P pentagonal bipyramids that share corners with two equivalent SrP8 hexagonal bipyramids, corners with six equivalent PSr6P pentagonal bipyramids, and edges with six equivalent PSr6P pentagonal bipyramids.
DOI: 10.17188/1190596
title: Materials Data on Ba3P4 by Materials Project

description: Ba3P4 crystallizes in the orthorhombic Fdd2 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 P+1.50- atoms. There are a spread of Ba–P bond distances ranging from 3.27–3.51 Å. In the second Ba2+ site, Ba2+ is bonded to eight P+1.50- atoms to form BaP8 hexagonal bipyramids that share corners with four equivalent BaP8 hexagonal bipyramids, corners with four equivalent PBa6P pentagonal bipyramids, and edges with two equivalent BaP8 hexagonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.17–3.53 Å. There are two inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a 8-coordinate geometry to six Ba2+ and two P+1.50- atoms. There are one shorter (2.24 Å) and one longer (2.34 Å) P–P bond lengths. In the second P+1.50- site, P+1.50- is bonded to six Ba2+ and one P+1.50- atom to form distorted PBa6P pentagonal bipyramids that share corners with two equivalent BaP8 hexagonal bipyramids, corners with six equivalent PBa6P pentagonal bipyramids, and edges with six equivalent PBa6P pentagonal bipyramids.
DOI: 10.17188/1190597
title: Materials Data on SmCo5 by Materials Project

description: SmCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Sm–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to four equivalent Sm and eight Co atoms to form a mixture of face, edge, and corner-sharing CoSm4Co8 cuboctahedra. All Co–Co bond lengths are 2.48 Å.
DOI: 10.17188/1190598
title: Materials Data on Ba2NdSbO6 by Materials Project

description: Ba2NdSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NdO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.07 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.32 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nd3+, and one Sb5+ atom.
DOI: 10.17188/1190599
title: Materials Data on Ba2YbSbO6 by Materials Project

description: Ba2YbSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.03 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.27 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Yb3+, and one Sb5+ atom.
DOI: 10.17188/1190601
title: Materials Data on Tm by Materials Project

description: Tm is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Tm atoms to form a mixture of face, edge, and corner-sharing TmTm12 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.56 Å) Tm–Tm bond lengths.
DOI: 10.17188/1190602
title: Materials Data on Lu2MgS4 by Materials Project

description: MgLu2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.49 Å. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.68 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Lu3+ atoms.
DOI: 10.17188/1190603
title: Materials Data on Lu2MnS4 by Materials Project

description: MnLu2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.68 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mn–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Lu3+ and one Mn2+ atom.
DOI: 10.17188/1190604
title: Materials Data on Lu2FeS4 by Materials Project

description: FeLu2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.68 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–S bond lengths are 2.37 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Lu3+ and one Fe2+ atom.
DOI: 10.17188/1190606
title: Materials Data on MnSi by Materials Project

description: MnSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mn4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.53 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Mn4+ atoms.
DOI: 10.17188/1190607
title: Materials Data on KPr(SeO4)2 by Materials Project

description: KPr(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.24 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom.
DOI: 10.17188/1190608
title: Materials Data on Be2B by Materials Project

description: Be2B is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded to four equivalent B atoms to form a mixture of corner and edge-sharing BeB4 tetrahedra. All Be–B bond lengths are 1.98 Å. B is bonded in a body-centered cubic geometry to eight equivalent Be atoms.
DOI: 10.6084/m9.figshare.13655501
title: VITA JEB Article Supporting Data Jan 2021 Deidentified.xlsx

description: Results and analysis of student perceived learning survey collected at the completion of yearly VITA Marketing Research Project (2016-2020). <br>
DOI: 10.17188/1190609
title: Materials Data on Ba3Tm4O9 by Materials Project

description: Ba3Tm4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.84 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.72 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.37 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.21 Å) and three longer (2.26 Å) Tm–O bond lengths. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.40 Å) Tm–O bond lengths. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.20 Å) and three longer (2.27 Å) Tm–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tm3+ atoms.
DOI: 10.17188/1190610
title: Materials Data on Ba3Ho4O9 by Materials Project

description: Ba3Ho4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.70 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.40 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.24 Å) and three longer (2.28 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.44 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.23 Å) and three longer (2.31 Å) Ho–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Ho3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ho3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ho3+ atoms.
DOI: 10.17188/1190611
title: Materials Data on K2Na4Be2O5 by Materials Project

description: K2Na4Be2O5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.71 Å) and four longer (2.82 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.57 Å) and one longer (1.59 Å) Be–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, four Na1+, and one Be2+ atom. In the second O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Be2+ atoms.
DOI: 10.17188/1190612
title: Materials Data on La(Ni2B)6 by Materials Project

description: La(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of La–B bond distances ranging from 3.08–3.30 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.12 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.13 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.15 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.00–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.06 Å) Ni–B bond lengths. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.09 Å) and one longer (2.17 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one La3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one La3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one La3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one La3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1190613
title: Materials Data on Tm11(Ni10C)6 by Materials Project

description: Tm11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.81–2.98 Å. In the second Tm site, Tm is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.10 Å) and eight longer (3.26 Å) Tm–Ni bond lengths. Both Tm–C bond lengths are 2.58 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Tm and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a single-bond geometry to four equivalent Tm and one C atom. The Ni–C bond length is 1.84 Å. In the third Ni site, Ni is bonded to three Tm and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiTm3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.31–2.49 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to two equivalent Tm, five Ni, and one C atom. The Ni–C bond length is 1.87 Å. C is bonded in a 6-coordinate geometry to one Tm and five Ni atoms.
DOI: 10.17188/1190614
title: Materials Data on Pr3GePO9 by Materials Project

description: Pr3GePO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, an edgeedge with one PrO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.37–2.62 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.01 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.65 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PrO7 pentagonal bipyramid and an edgeedge with one PrO7 pentagonal bipyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded to four Pr3+ atoms to form edge-sharing OPr4 tetrahedra.
DOI: 10.17188/1190615
title: Materials Data on TaAlO4 by Materials Project

description: TaAlO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.30 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Ta5+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OTaAl3 trigonal pyramids.
DOI: 10.17188/1190616
title: Materials Data on K2RbPdF5 by Materials Project

description: RbK2PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.18 Å) and eight longer (3.19 Å) Rb–F bond lengths. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.91 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Rb1+, three equivalent K1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Rb1+ and four equivalent K1+ atoms to form corner-sharing FK4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.
DOI: 10.17188/1190618
title: Materials Data on Cs2Ni3Se4 by Materials Project

description: Cs2Ni3Se4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.08 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.34 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Ni2+ atoms.