cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201700
title: Materials Data on Ag4P2S7 by Materials Project

description: Ag4P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.73 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one P5+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SAg3P trigonal pyramids. In the third S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1201702
title: Materials Data on Tl2O by Materials Project

description: Tl2O is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Tl2O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.58 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.58 Å. O2- is bonded to six Tl1+ atoms to form edge-sharing OTl6 octahedra.
DOI: 10.17188/1201703
title: Materials Data on Tc2O7 by Materials Project

description: Tc2O7 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four Tc2O7 clusters. Tc7+ is bonded to four O2- atoms to form corner-sharing TcO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.87 Å) Tc–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom.
DOI: 10.17188/1201709
title: Materials Data on BN3Cl2 by Materials Project

description: BN3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BN3Cl2 clusters. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. There is one shorter (1.60 Å) and one longer (1.61 Å) B–N bond length. Both B–Cl bond lengths are 1.82 Å. In the second B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.60 Å. Both B–Cl bond lengths are 1.82 Å. In the third B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.60 Å. Both B–Cl bond lengths are 1.82 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two B3+ and one N+0.33- atom. The N–N bond length is 1.25 Å. In the second N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.25 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two B3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.13 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.25 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two B3+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1201710
title: Materials Data on Li2ThN2 by Materials Project

description: Li2ThN2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six ThN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three ThN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–N bond distances ranging from 2.05–2.40 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Th–N bond lengths are 2.48 Å. In the second Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Th–N bond lengths. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three Th4+ atoms.
DOI: 10.17188/1201712
title: Materials Data on Ba6Fe8S15 by Materials Project

description: Ba6Fe8S15 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.37 Å. Fe+2.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Fe+2.25+ atoms. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Fe+2.25+ atoms to form distorted corner-sharing SBa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe+2.25+ atoms.
DOI: 10.17188/1201713
title: Materials Data on TiBe2 by Materials Project

description: TiBe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Be is bonded to six equivalent Be and six equivalent Ti atoms to form a mixture of edge, face, and corner-sharing BeTi6Be6 cuboctahedra. All Be–Be bond lengths are 2.27 Å. All Be–Ti bond lengths are 2.67 Å. Ti is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.78 Å.
DOI: 10.17188/1201714
title: Materials Data on Te2AuCl by Materials Project

description: AuTe2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Au5+ is bonded in a 5-coordinate geometry to four equivalent Te2- and one Cl1- atom. All Au–Te bond lengths are 2.73 Å. The Au–Cl bond length is 3.15 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Au5+, one Te2-, and three equivalent Cl1- atoms. The Te–Te bond length is 2.81 Å. There are one shorter (3.28 Å) and two longer (3.44 Å) Te–Cl bond lengths. Cl1- is bonded in a 7-coordinate geometry to one Au5+ and six equivalent Te2- atoms.
DOI: 10.17188/1201715
title: Materials Data on Sn3(PO4)2 by Materials Project

description: Sn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.32 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.13–2.16 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.19 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 three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1201716
title: Materials Data on YUO4 by Materials Project

description: YUO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.29 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.36 Å. O2- is bonded to two equivalent U5+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2U2 tetrahedra.
DOI: 10.17188/1201717
title: Materials Data on BaTeS3 by Materials Project

description: BaTeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.31–3.65 Å. Te4+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Te–S bond distances ranging from 2.39–3.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Te4+ atom.
DOI: 10.17188/1201719
title: Materials Data on NaSO2 by Materials Project

description: NaSO2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one NaSO2 sheet oriented in the (0, 1, 0) direction. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. S is bonded in a water-like geometry to two O atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Na and one S atom.
DOI: 10.17188/1201720
title: Materials Data on Cs2ThCl6 by Materials Project

description: Cs2ThCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent ThCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent ThCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.83–3.90 Å. Th4+ is bonded to six equivalent Cl1- atoms to form ThCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Th–Cl bond lengths are 2.69 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Th4+ atom.
DOI: 10.17188/1201721
title: Materials Data on CNCl by Materials Project

description: CNCl is Cyanogen Chloride structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two cyanogen chloride molecules. C4+ is bonded in a linear geometry to one N3- and one Cl1- atom. The C–N bond length is 1.17 Å. The C–Cl bond length is 1.62 Å. N3- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1201722
title: Materials Data on Fe3Sn2 by Materials Project

description: Fe3Sn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded in a 11-coordinate geometry to six equivalent Fe and five Sn atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.78 Å. There are a spread of Fe–Sn bond distances ranging from 2.67–2.78 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to nine equivalent Fe atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Fe atoms.
DOI: 10.17188/1201723
title: Materials Data on K3W2Cl9 by Materials Project

description: K3W2Cl9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.24 Å) and six longer (3.44 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.31–3.63 Å. W3+ is bonded to six Cl1- atoms to form face-sharing WCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.54 Å) W–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to three K1+ and one W3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two equivalent W3+ atoms.
DOI: 10.17188/1201724
title: Materials Data on ScCl by Materials Project

description: ScCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six ScCl sheets oriented in the (0, 0, 1) direction. Sc is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Sc–Cl bond lengths are 2.60 Å. Cl is bonded in a distorted T-shaped geometry to three equivalent Sc atoms.
DOI: 10.17188/1201725
title: Materials Data on Li6Br3N by Materials Project

description: Li6NBr3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to one N3- and five Br1- atoms. The Li–N bond length is 1.92 Å. There are one shorter (2.60 Å) and four longer (3.22 Å) Li–Br bond lengths. N3- is bonded to six equivalent Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra and faces with eight equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to twelve equivalent Li1+ atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent BrLi12 cuboctahedra, faces with six equivalent BrLi12 cuboctahedra, faces with four equivalent NLi6 octahedra, and faces with four equivalent BrLi6 octahedra. In the second Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra and faces with eight equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201726
title: Materials Data on YbSn3 by Materials Project

description: YbSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Sn atoms to form a mixture of face and corner-sharing YbSn12 cuboctahedra. All Yb–Sn bond lengths are 3.35 Å. Sn is bonded in a distorted square co-planar geometry to four equivalent Yb atoms.
DOI: 10.17188/1201727
title: Materials Data on Cr2NiS4 by Materials Project

description: NiCr2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–S bond distances ranging from 2.24–2.45 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.31 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Ni2+ atom.
DOI: 10.17188/1201728
title: Materials Data on Sc7Cl10 by Materials Project

description: Sc7Cl10 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sc7Cl10 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three Cl atoms. There are one shorter (2.68 Å) and two longer (2.71 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Cl atoms. There are two shorter (2.57 Å) and two longer (2.64 Å) Sc–Cl bond lengths. In the third Sc site, Sc is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sc–Cl bond distances ranging from 2.45–2.63 Å. In the fourth Sc site, Sc is bonded to six Cl atoms to form edge-sharing ScCl6 octahedra. There are four shorter (2.51 Å) and two longer (2.61 Å) Sc–Cl bond lengths. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fifth Cl site, Cl is bonded in a 3-coordinate geometry to three Sc atoms.
DOI: 10.17188/1201729
title: Materials Data on NaFeCl4 by Materials Project

description: NaFeCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.48 Å. Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Fe–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and one Fe3+ atom.
DOI: 10.17188/1201730
title: Materials Data on TlSb3S5 by Materials Project

description: TlSb3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.75 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.11 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.17 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Tl1+ and two Sb3+ atoms to form distorted corner-sharing STl2Sb2 tetrahedra. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four Sb3+ atoms.
DOI: 10.17188/1201731
title: Materials Data on Rb2CoI4 by Materials Project

description: Rb2CoI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.68–4.31 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.83–4.23 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Co–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Rb1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Rb1+ and one Co2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Co2+ atom.
DOI: 10.17188/1201732
title: Materials Data on SeO3 by Materials Project

description: SeO3 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two SeO3 clusters. Se6+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.61–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.