cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699031
title: Materials Data on KNb2(PS6)2 by Materials Project

description: KNb2(PS6)2 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of K–S bond distances ranging from 3.30–3.60 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of K–S bond distances ranging from 3.30–3.59 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S+1.50- atoms. There are a spread of Nb–S bond distances ranging from 2.54–2.64 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S+1.50- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.64 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. All P–S bond lengths are 2.06 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.04 Å. In the fifth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the seventh S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one S+1.50- atom. The S–S bond length is 2.03 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the ninth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the tenth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to one K1+, one Nb+3.50+, and one P5+ atom. In the eleventh S+1.50- site, S+1.50- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the twelfth S+1.50- site, S+1.50- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom.
DOI: 10.17188/1699032
title: Materials Data on La2(Al3Ir)3 by Materials Project

description: La2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of La–Al bond distances ranging from 3.11–3.20 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.62–2.65 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.62–2.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ir, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent La, three Ir, and one Al atom. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent La and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ir, and one Al atom.
DOI: 10.17188/1699033
title: Materials Data on Li2CaTl by Materials Project

description: Li2CaTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tl atoms. All Li–Ca bond lengths are 3.08 Å. All Li–Tl bond lengths are 3.08 Å. Ca is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Tl atoms. All Ca–Tl bond lengths are 3.55 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ca atoms.
DOI: 10.17188/1699034
title: Materials Data on DyZnSn by Materials Project

description: DyZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Dy–Zn bond lengths are 2.97 Å. All Dy–Sn bond lengths are 3.38 Å. In the second Dy site, Dy is bonded to six equivalent Sn atoms to form edge-sharing DySn6 octahedra. All Dy–Sn bond lengths are 3.16 Å. Zn is bonded in a 10-coordinate geometry to three equivalent Dy and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.72 Å. Sn is bonded in a 6-coordinate geometry to six Dy and three equivalent Zn atoms.
DOI: 10.17188/1699035
title: Materials Data on KSrVO4 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: 10.17188/1699036
title: Materials Data on NaV2O5 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: 10.17188/1699037
title: Materials Data on Li4Mn5SbO12 by Materials Project

description: Li4Mn5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.37 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent SbO6 octahedra. There are four shorter (1.99 Å) and two longer (2.29 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.12 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Sb5+ atom.
DOI: 10.17188/1699038
title: Materials Data on FeCo5N4 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: 10.17188/1699039
title: Materials Data on Mg3Ti by Materials Project

description: Mg3Ti is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg10Ti2 cuboctahedra, corners with fourteen equivalent MgMg8Ti4 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg10Ti2 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.12 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and one longer (3.12 Å) Mg–Ti bond lengths. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with four equivalent MgMg8Ti4 cuboctahedra, corners with fourteen equivalent TiMg10Ti2 cuboctahedra, edges with two equivalent TiMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 3.07 Å.
DOI: 10.17188/1699040
title: Materials Data on La3(ZnPd)4 by Materials Project

description: La3(PdZn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to six Pd atoms to form edge-sharing LaPd6 octahedra. There are four shorter (3.11 Å) and two longer (3.14 Å) La–Pd bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to six Pd and six equivalent Zn atoms. There are two shorter (3.07 Å) and four longer (3.19 Å) La–Pd bond lengths. All La–Zn bond lengths are 3.20 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three La and six equivalent Zn atoms. There are four shorter (2.63 Å) and two longer (2.83 Å) Pd–Zn bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six La, one Pd, and two equivalent Zn atoms. The Pd–Pd bond length is 2.95 Å. Both Pd–Zn bond lengths are 2.65 Å. Zn is bonded in a 4-coordinate geometry to three equivalent La and four Pd atoms.
DOI: 10.17188/1699041
title: Materials Data on Li2MnV3O8 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: 10.17188/1699042
title: Materials Data on TmGa3 by Materials Project

description: TmGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Ga atoms to form a mixture of corner and face-sharing TmGa12 cuboctahedra. There are six shorter (3.02 Å) and six longer (3.09 Å) Tm–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to four equivalent Tm and six equivalent Ga atoms. There are two shorter (2.81 Å) and four longer (2.82 Å) Ga–Ga bond lengths.
DOI: 10.17188/1699043
title: Materials Data on CsAl by Materials Project

description: AlCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are a spread of Cs–Al bond distances ranging from 3.92–4.09 Å. Al is bonded in a 8-coordinate geometry to six equivalent Cs and two equivalent Al atoms. Both Al–Al bond lengths are 2.57 Å.
DOI: 10.17188/1699045
title: Materials Data on Li3V3P8O29 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: 10.17188/1699046
title: Materials Data on LiMnPO4 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: 10.17188/1699047
title: Materials Data on LaLuMg2 by Materials Project

description: Mg2LuLa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent La atoms. All Mg–Lu bond lengths are 3.34 Å. All Mg–La bond lengths are 3.34 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent La atoms. All Lu–La bond lengths are 3.85 Å. La is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Lu atoms.
DOI: 10.17188/1699048
title: Materials Data on Dy2TlZn by Materials Project

description: Dy2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Dy–Zn bond lengths are 3.20 Å. All Dy–Tl bond lengths are 3.20 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1699049
title: Materials Data on V4O5F7 by Materials Project

description: V4O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is one shorter (1.67 Å) and one longer (2.13 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. In the second V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. In the third V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There is one shorter (1.66 Å) and one longer (2.14 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of V–O bond distances ranging from 1.67–2.15 Å. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.25+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms.
DOI: 10.17188/1699050
title: Materials Data on InIO5 by Materials Project

description: InO5I crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two InO5I sheets oriented in the (0, 0, 1) direction. there are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of In–O bond distances ranging from 2.06–2.46 Å. In the second In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–O bond distances ranging from 2.05–2.48 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one In and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a trigonal planar geometry to two In and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent In atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent In atoms. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.88 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1699052
title: Materials Data on CuSb(MoO4)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: 10.17188/1699053
title: Materials Data on NaAl(SO4)2 by Materials Project

description: NaAl(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There is one shorter (1.44 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one S6+ atom.
DOI: 10.17188/1699055
title: Materials Data on Cs2Se by Materials Project

description: Cs2Se crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. There are two shorter (3.78 Å) and two longer (3.79 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–4.25 Å. Se2- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.
DOI: 10.17188/1699056
title: Materials Data on Y3Ge13Ir4 by Materials Project

description: Y3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Y–Ir bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.24 Å) Y–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Y, two equivalent Ir, and two Ge atoms. There are one shorter (2.65 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1699057
title: Materials Data on K2LiRhF6 by Materials Project

description: K2LiRhF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent RhF6 octahedra. All K–F bond lengths are 2.90 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.08 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.02 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Rh3+ atom.
DOI: 10.17188/1699058
title: Materials Data on BiSbPt2 by Materials Project

description: Pt2BiSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pt is bonded in a 8-coordinate geometry to two equivalent Pt, three equivalent Bi3+, and three equivalent Sb3- atoms. There are one shorter (2.74 Å) and one longer (2.86 Å) Pt–Pt bond lengths. All Pt–Bi bond lengths are 2.87 Å. All Pt–Sb bond lengths are 2.84 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent Pt atoms. Sb3- is bonded in a 6-coordinate geometry to six equivalent Pt atoms.