cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313139
title: Materials Data on KGaPO4F by Materials Project

description: KGaPO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.69–2.88 Å. There are one shorter (2.65 Å) and one longer (2.96 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. There are one shorter (2.67 Å) and one longer (3.07 Å) K–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- and two F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ga–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.00 Å) and one longer (2.03 Å) Ga–F bond lengths. In the second Ga3+ site, Ga3+ is bonded to four O2- and two F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ga–O bond distances ranging from 1.94–2.06 Å. There is one shorter (1.97 Å) and one longer (2.00 Å) Ga–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ga3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ga3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ga3+ atoms.
DOI: 10.17188/1313140
title: Materials Data on La3TiSb5 by Materials Project

description: La3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of La–Sb bond distances ranging from 3.22–3.53 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.87 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the second Sb+2.60- site, Sb+2.60- is bonded to five equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, corner, and face-sharing SbLa5Ti2 pentagonal bipyramids.
DOI: 10.17188/1313141
title: Materials Data on Ba2MgSi2O7 by Materials Project

description: Ba2MgSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.96 Å. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Mg–O bond lengths are 1.99 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1313142
title: Materials Data on NbP by Materials Project

description: NbP is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing NbP6 pentagonal pyramids. All Nb–P bond lengths are 2.55 Å. P3- is bonded to six equivalent Nb3+ atoms to form a mixture of distorted face, edge, and corner-sharing PNb6 pentagonal pyramids.
DOI: 10.17188/1313143
title: Materials Data on LiTl by Materials Project

description: LiTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.01 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1313144
title: Materials Data on GdAgGe by Materials Project

description: GdAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.23 Å) and four longer (3.38 Å) Gd–Ag bond lengths. There are one shorter (3.01 Å) and four longer (3.05 Å) Gd–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Gd, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.14 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ag atoms.
DOI: 10.17188/1313145
title: Materials Data on ErAgGe by Materials Project

description: ErAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Ag and six equivalent Ge atoms. There are one shorter (2.90 Å) and four longer (3.04 Å) Er–Ag bond lengths. There are two shorter (3.20 Å) and four longer (3.28 Å) Er–Ge bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ge atoms. All Ag–Ge bond lengths are 2.71 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ge atoms. All Ag–Ge bond lengths are 2.84 Å. Ge is bonded in a distorted q6 geometry to six equivalent Er and four Ag atoms.
DOI: 10.17188/1313146
title: Materials Data on TiTlCuTe3 by Materials Project

description: TiCuTlTe3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share a cornercorner with one CuTe4 tetrahedra, edges with four equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are a spread of Ti–Te bond distances ranging from 2.70–2.88 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one TiTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent TiTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–Te bond distances ranging from 2.60–2.69 Å. Tl1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.37–3.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+, one Cu1+, and two equivalent Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to one Ti4+, three equivalent Cu1+, and three equivalent Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ti4+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1313147
title: Materials Data on KRb2ScF6 by Materials Project

description: Rb2KScF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.92 Å) and four longer (3.22 Å) Rb–F bond lengths. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are two shorter (2.60 Å) and four longer (2.62 Å) K–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are four shorter (2.04 Å) and two longer (2.05 Å) Sc–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one Sc3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Sc3+ atom.
DOI: 10.17188/1313148
title: Materials Data on KRb2ScF6 by Materials Project

description: Rb2KScF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ScF6 octahedra. All Rb–F bond lengths are 3.26 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.56 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Sc3+ atom.
DOI: 10.17188/1313149
title: Materials Data on ScGeAu by Materials Project

description: ScAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are three shorter (2.87 Å) and three longer (3.28 Å) Sc–Au bond lengths. There are three shorter (2.89 Å) and three longer (3.26 Å) Sc–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ge atoms. There are three shorter (2.62 Å) and one longer (2.77 Å) Au–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Au atoms.
DOI: 10.17188/1313150
title: Materials Data on LuGeAu by Materials Project

description: LuAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are three shorter (2.94 Å) and three longer (3.35 Å) Lu–Au bond lengths. There are three shorter (2.96 Å) and three longer (3.32 Å) Lu–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ge atoms. There are three shorter (2.65 Å) and one longer (2.91 Å) Au–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Au atoms.
DOI: 10.17188/1313151
title: Materials Data on LiC2NO6 by Materials Project

description: LiC2NO6 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent NO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–O bond lengths are 2.14 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. N3+ is bonded to six equivalent O2- atoms to form NO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All N–O bond lengths are 1.97 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C4+, and one N3+ atom.
DOI: 10.17188/1313152
title: Materials Data on Li4UC3O11 by Materials Project

description: Li4UC3O11 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the second Li1+ site, Li1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.30 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.35 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.40 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one U6+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra.
DOI: 10.17188/1313153
title: Materials Data on Dy5Ni2Sb by Materials Project

description: Dy5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted DyNi3Sb2 trigonal bipyramids that share corners with four equivalent DyNi4Sb2 octahedra, corners with twelve equivalent DyNi3Sb2 trigonal bipyramids, edges with seven equivalent DyNi3Sb2 trigonal bipyramids, faces with two equivalent DyNi4Sb2 octahedra, and a faceface with one DyNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.87 Å) and one longer (2.93 Å) Dy–Ni bond lengths. Both Dy–Sb bond lengths are 3.25 Å. In the second Dy site, Dy is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted DyNi4Sb2 octahedra that share corners with six equivalent DyNi4Sb2 octahedra, corners with sixteen equivalent DyNi3Sb2 trigonal bipyramids, and faces with eight equivalent DyNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Dy–Ni bond lengths are 2.98 Å. Both Dy–Sb bond lengths are 3.35 Å. Ni is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.
DOI: 10.17188/1313154
title: Materials Data on Th(CrB3)2 by Materials Project

description: ThCr2B6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th4+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of Th–B bond distances ranging from 2.83–2.98 Å. Cr4+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are two shorter (2.13 Å) and eight longer (2.23 Å) Cr–B bond lengths. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Cr4+, and three B2- atoms. There is two shorter (1.76 Å) and one longer (1.85 Å) B–B bond length. In the second B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent Th4+, three equivalent Cr4+, and three B2- atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1313155
title: Materials Data on KNbO3 by Materials Project

description: KNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All K–O bond lengths are 2.87 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1313156
title: Materials Data on ZnSi(AgO2)2 by Materials Project

description: Ag2ZnSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with four equivalent AgO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.36–2.48 Å. In the second Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 tetrahedra that share corners with four equivalent AgO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.37–2.55 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight AgO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight AgO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1313157
title: Materials Data on CaU(PO4)2 by Materials Project

description: CaU(PO4)2 is Zircon-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom.
DOI: 10.17188/1313158
title: Materials Data on RbLaS2 by Materials Project

description: RbLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S2- atoms to form RbS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Rb–S bond lengths are 3.41 Å. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six equivalent RbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All La–S bond lengths are 2.92 Å. S2- is bonded to three equivalent Rb1+ and three equivalent La3+ atoms to form a mixture of corner and edge-sharing SRb3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313160
title: Materials Data on RbPrS2 by Materials Project

description: RbPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Rb–S bond lengths are 3.39 Å. Pr3+ is bonded to six equivalent S2- atoms to form PrS6 octahedra that share corners with six equivalent RbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Pr–S bond lengths are 2.90 Å. S2- is bonded to three equivalent Rb1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SRb3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313161
title: Materials Data on RbNdS2 by Materials Project

description: RbNdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Rb–S bond lengths are 3.38 Å. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent RbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Nd–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Rb1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SRb3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.