cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266275
title: Materials Data on U3TiGe5 by Materials Project

description: U3TiGe5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of U–Ge bond distances ranging from 2.93–3.03 Å. Ti is bonded to six equivalent Ge atoms to form face-sharing TiGe6 octahedra. All Ti–Ge bond lengths are 2.65 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to five equivalent U and two equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing GeU5Ti2 pentagonal bipyramids. In the second 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 2.83 Å.
DOI: 10.5281/zenodo.4479276
title: Soil microbial dataset, crop diversity experiment

description: This is the dataset of the corresponding study : https://www.biorxiv.org/content/10.1101/2020.11.27.401224v1
DOI: 10.17188/1266276
title: Materials Data on GaP(H2O3)2 by Materials Project

description: GaP(H2O3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms.
DOI: 10.17188/1266277
title: Materials Data on Tb12(OsC3)5 by Materials Project

description: Tb12Os5C15 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five C+1.87- atoms to form distorted TbC5 square pyramids that share a cornercorner with one CTb4OsC octahedra, corners with three equivalent TbC5 square pyramids, a cornercorner with one CTb4C trigonal bipyramid, and an edgeedge with one TbC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–C bond distances ranging from 2.40–2.56 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Tb–C bond distances ranging from 2.57–2.87 Å. In the third Tb3+ site, Tb3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.51 Å) and two longer (2.56 Å) Tb–C bond lengths. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded to five Tb3+ and one Os+1.60- atom to form CTb5Os octahedra that share corners with seven CTb5Os octahedra, corners with two equivalent CTb4C trigonal bipyramids, edges with seven CTb5Os octahedra, and edges with two equivalent CTb4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–73°. In the second C+1.87- site, C+1.87- is bonded to four Tb3+, one Os+1.60-, and one C+1.87- atom to form distorted CTb4OsC octahedra that share corners with six CTb5Os octahedra, corners with two equivalent TbC5 square pyramids, corners with four equivalent CTb4C trigonal bipyramids, edges with six CTb5Os octahedra, and an edgeedge with one CTb4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–73°. The C–C bond length is 1.34 Å. In the third C+1.87- site, C+1.87- is bonded to four Tb3+ and one C+1.87- atom to form distorted CTb4C trigonal bipyramids that share corners with eight CTb5Os octahedra, corners with two equivalent TbC5 square pyramids, corners with two equivalent CTb4C trigonal bipyramids, and edges with six CTb5Os octahedra. The corner-sharing octahedra tilt angles range from 8–88°. In the fourth C+1.87- site, C+1.87- is bonded to four Tb3+ and two equivalent Os+1.60- atoms to form CTb4Os2 octahedra that share corners with four equivalent CTb4Os2 octahedra, edges with six CTb5Os octahedra, and an edgeedge with one CTb4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°.
DOI: 10.17188/1266278
title: Materials Data on TiAs2H4O9 by Materials Project

description: TiAs2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two TiAs2(HO4)2 sheets oriented in the (0, 0, 1) direction. In each TiAs2(HO4)2 sheet, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is three shorter (1.71 Å) and one longer (1.74 Å) As–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.
DOI: 10.17188/1266279
title: Materials Data on ZnHgC4(SN)4 by Materials Project

description: ZnHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.62 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1266280
title: Materials Data on CsRe3(O3F5)2 by Materials Project

description: CsRe3(O3F5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CsRe3(O3F5)2 ribbon oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.36 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.26 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There is one shorter (1.70 Å) and one longer (1.71 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.11 Å. In the third Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Re7+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Re7+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom.
DOI: 10.17188/1266281
title: Materials Data on Te3MoCl16 by Materials Project

description: MoTe3Cl16 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two MoTe3Cl16 ribbons oriented in the (0, 0, 1) direction. Mo4+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share edges with three TeCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.28–2.49 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TeCl6 octahedra, an edgeedge with one MoCl6 octahedra, and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.35–3.07 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with two equivalent TeCl6 octahedra and an edgeedge with one MoCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.35–2.99 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Te4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1266282
title: Materials Data on KAl2P2H5O11 by Materials Project

description: KAl2P2H3O10H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KAl2P2H3O10 framework. In the KAl2P2H3O10 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Al–O bond distances ranging from 1.84–2.23 Å. 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 AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom.
DOI: 10.6084/m9.figshare.13049657
title: Donchev et al. extract_xyz

description: Functions and CLI to convert rows in DES csvs to .xyz geometry files.
DOI: 10.17188/1266283
title: Materials Data on K3SnSe3 by Materials Project

description: K3SnSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Se bond distances ranging from 3.40–3.61 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.85 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–4.01 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six K1+ and one Sn3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Sn3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom.
DOI: 10.17188/1266295
title: Materials Data on TaTeCl9 by Materials Project

description: TaTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaTeCl9 ribbon oriented in the (1, 0, 0) direction. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–Cl bond distances ranging from 2.30–2.48 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent TaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Te–Cl bond distances ranging from 2.33–3.15 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1266296
title: Materials Data on K2Ge2S5 by Materials Project

description: K2Ge2S5 crystallizes in the monoclinic C2/c 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 seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.62 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two K1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Ge4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1266297
title: Materials Data on Rb2Ge2S5 by Materials Project

description: Rb2Ge2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–4.06 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Rb1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Ge4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent Ge4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms.