cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1188727
title: Materials Data on Sr2YTaO6 by Materials Project

description: Sr2YTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.95 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are two shorter (2.26 Å) and four longer (2.27 Å) Y–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Ta5+ atom.
DOI: 10.17188/1188728
title: Materials Data on AgSbTe2 by Materials Project

description: AgSbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.08 Å) Ag–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.08 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Sb3+ atoms to form TeAg4Sb2 octahedra that share corners with six equivalent TeAg4Sb2 octahedra and edges with twelve TeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1188729
title: Materials Data on NdAg by Materials Project

description: NdAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Nd–Ag bond lengths are 3.26 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1188730
title: Materials Data on AgSbTe2 by Materials Project

description: AgSbTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Te2- atoms to form AgTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–Te bond lengths are 3.02 Å. Sb3+ is bonded to six equivalent Te2- atoms to form SbTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sb–Te bond lengths are 3.11 Å. Te2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1188731
title: Materials Data on AgHg3SbO6 by Materials Project

description: AgHg3SbO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ag1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ag–O bond lengths are 2.58 Å. Hg2+ is bonded in a distorted linear geometry to six equivalent O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.98 Å. Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a 2-coordinate geometry to one Ag1+, three equivalent Hg2+, and one Sb5+ atom.
DOI: 10.17188/1188732
title: Materials Data on BaCu2SnSe4 by Materials Project

description: BaCu2SnSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.45 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent SnSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.50 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom.
DOI: 10.17188/1188733
title: Materials Data on KThCuS3 by Materials Project

description: KThCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.78 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share corners with two equivalent ThS6 octahedra, edges with two equivalent ThS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.79 Å) and two longer (2.80 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ThS6 octahedra. There are two shorter (2.32 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Th4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1188734
title: Materials Data on SbS2NF6 by Materials Project

description: NS2SbF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NS2 clusters and two SbF6 clusters. In each NS2 cluster, N5+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.49 Å. S2- is bonded in a distorted single-bond geometry to one N5+ atom. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1188735
title: Materials Data on UGe2 by Materials Project

description: UGe2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of U–Ge bond distances ranging from 2.92–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted square co-planar geometry to four equivalent U and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the second Ge site, Ge is bonded in a distorted square co-planar geometry to four equivalent U and four equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent U and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.77 Å.
DOI: 10.17188/1188736
title: Materials Data on CaSO4 by Materials Project

description: CaSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one S6+ atom.
DOI: 10.17188/1188737
title: Materials Data on CeSnRh by Materials Project

description: CeRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.04 Å) and one longer (3.10 Å) Ce–Rh bond lengths. There are two shorter (3.23 Å) and four longer (3.39 Å) Ce–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.78 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ce and four Rh atoms.
DOI: 10.17188/1188739
title: Materials Data on KYbSiS4 by Materials Project

description: KYbSiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.87 Å. Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.00 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+, one Yb3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing SK3YbSi trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, three equivalent Yb3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Yb3+, and one Si4+ atom.
DOI: 10.17188/1188740
title: Materials Data on LaSnRh by Materials Project

description: LaRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.11 Å) and one longer (3.14 Å) La–Rh bond lengths. There are two shorter (3.33 Å) and four longer (3.47 Å) La–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.83 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.90 Å. Sn is bonded in a 12-coordinate geometry to six equivalent La, four Rh, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.21 Å.
DOI: 10.17188/1188741
title: Materials Data on PrSnRh by Materials Project

description: PrRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.09 Å) and one longer (3.11 Å) Pr–Rh bond lengths. There are two shorter (3.30 Å) and four longer (3.43 Å) Pr–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.82 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.88 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pr and four Rh atoms.
DOI: 10.17188/1188742
title: Materials Data on ErSi2Ni by Materials Project

description: ErNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Ni and ten Si atoms. All Er–Ni bond lengths are 3.02 Å. There are a spread of Er–Si bond distances ranging from 2.99–3.11 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Er and five Si atoms. There are one shorter (2.25 Å) and four longer (2.32 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Er, four equivalent Ni, and four equivalent Si atoms. All Si–Si bond lengths are 2.79 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.
DOI: 10.17188/1188743
title: Materials Data on Sc2Te3 by Materials Project

description: Sc2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.93 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.92 Å) and four longer (2.94 Å) Sc–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.
DOI: 10.17188/1188744
title: Materials Data on NaEr(PS3)2 by Materials Project

description: NaEr(PS3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.16 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.14 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Er3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Er3+, and one P4+ atom.
DOI: 10.17188/1188745
title: Materials Data on Ba2YTaO6 by Materials Project

description: Ba2YTaO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.18 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. All Y–O bond lengths are 2.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Y3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ta5+ atom.
DOI: 10.17188/1188746
title: Materials Data on ErSi3Ni by Materials Project

description: ErNiSi3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Er–Si bond distances ranging from 2.96–3.08 Å. Ni1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.25 Å) and four longer (2.27 Å) Ni–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ni1+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.77 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Er3+, one Ni1+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ni1+, and five Si+1.33- atoms. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1188747
title: Materials Data on YbAsO4 by Materials Project

description: YbAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.51 Å) Yb–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one As5+ atom.
DOI: 10.17188/1188775
title: Materials Data on Er3Al3NiGe2 by Materials Project

description: Er3NiAl3Ge2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to one Ni, six equivalent Al, and four equivalent Ge atoms. The Er–Ni bond length is 2.79 Å. There are four shorter (3.19 Å) and two longer (3.27 Å) Er–Al bond lengths. All Er–Ge bond lengths are 2.95 Å. Ni is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Al atoms. All Ni–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Er, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing AlEr6Al2Ni2Ge2 tetrahedra. Both Al–Al bond lengths are 2.73 Å. Both Al–Ge bond lengths are 2.73 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms.
DOI: 10.17188/1188776
title: Materials Data on Sb3Ir by Materials Project

description: IrSb3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent Sb1- atoms to form corner-sharing IrSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ir–Sb bond lengths are 2.65 Å. Sb1- is bonded in a 2-coordinate geometry to two equivalent Ir3+ and two equivalent Sb1- atoms. There are one shorter (2.89 Å) and one longer (3.01 Å) Sb–Sb bond lengths.
DOI: 10.17188/1188777
title: Materials Data on Mg(CoGe)6 by Materials Project

description: Mg(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to twelve equivalent Co and eight Ge atoms. All Mg–Co bond lengths are 3.19 Å. There are two shorter (2.60 Å) and six longer (2.93 Å) Mg–Ge bond lengths. Co is bonded in a 12-coordinate geometry to two equivalent Mg, four equivalent Co, and six Ge atoms. All Co–Co bond lengths are 2.54 Å. There are four shorter (2.42 Å) and two longer (2.62 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Mg and six equivalent Co atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.51 Å.
DOI: 10.17188/1188778
title: Materials Data on Ag by Materials Project

description: Ag is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Ag atoms to form a mixture of corner, edge, and face-sharing AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å.
DOI: 10.17188/1188779
title: Materials Data on HoS by Materials Project

description: HoS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–S bond lengths are 2.75 Å. S is bonded to six equivalent Ho atoms to form a mixture of corner and edge-sharing SHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1188780
title: Materials Data on LiBF4 by Materials Project

description: LiBF4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BF4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.91 Å) Li–F bond length. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. All B–F bond lengths are 1.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.
DOI: 10.17188/1188781
title: Materials Data on US3 by Materials Project

description: US3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one US3 sheet oriented in the (0, 0, 1) direction. U6+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.74–2.80 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded to four equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing SU4 trigonal pyramids.
DOI: 10.17037/data.00002047
title: Clinical Codelist - Inflammatory Bowel Disease read codes

description: Read codes for Inflammatory Bowel Disease