cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754492
title: Materials Data on Na4RuN6O13 by Materials Project

description: RuNa4N6O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ruthenium molecules and one Na4N6O13 framework. In the Na4N6O13 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO6 pentagonal pyramids, an edgeedge with one NaO7 pentagonal bipyramid, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N3+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one N3+ atom to form distorted edge-sharing ONa3N trigonal pyramids.
DOI: 10.17188/1754493
title: Materials Data on Li2MnO2F by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1754494
title: Materials Data on Tb2Th2O5 by Materials Project

description: Th2Tb2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted pentagonal planar geometry to four equivalent Tb and five O atoms. All Th–Tb bond lengths are 4.32 Å. There are four shorter (2.23 Å) and one longer (2.24 Å) Th–O bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight equivalent Th and four equivalent Tb atoms to form TbTb4Th8 cuboctahedra that share corners with four equivalent TbTb4Th8 cuboctahedra, corners with sixteen equivalent OTb2Th2 tetrahedra, edges with eight equivalent OTb2Th2 tetrahedra, and faces with eight equivalent TbTb4Th8 cuboctahedra. All Tb–Tb bond lengths are 4.26 Å. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Tb–O bond lengths are 2.65 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Th and two equivalent Tb atoms to form distorted OTb2Th2 tetrahedra that share corners with four equivalent TbTb4Th8 cuboctahedra, corners with ten equivalent OTb2Th2 tetrahedra, edges with two equivalent TbTb4Th8 cuboctahedra, and edges with five equivalent OTb2Th2 tetrahedra. In the second O site, O is bonded in a linear geometry to two equivalent Th atoms.
DOI: 10.17188/1754496
title: Materials Data on CaH12S2O9 by Materials Project

description: CaH12SO9S crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen sulfide molecules and two CaH12SO9 ribbons oriented in the (1, 0, 0) direction. In each CaH12SO9 ribbon, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.58 Å. There are twelve 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 0.99 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. 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1754497
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1754498
title: Materials Data on CsNO3 by Materials Project

description: CsNO3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent O2- atoms to form corner-sharing CsO12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.48 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.09 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N5+ atom.
DOI: 10.17188/1754499
title: Materials Data on LiV4(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1754500
title: Materials Data on Y3Ga9Pt2 by Materials Project

description: Y3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent GaY4Ga4Pt4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.24 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Y–Pt bond lengths are 3.09 Å. There are a spread of Y–Ga bond distances ranging from 3.09–3.45 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.60–2.85 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y, four equivalent Pt, and four equivalent Ga atoms to form GaY4Ga4Pt4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pt, and four Ga atoms.
DOI: 10.17188/1754501
title: Materials Data on Lu2CdHg by Materials Project

description: Lu2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Lu–Hg bond lengths are 3.17 Å. All Lu–Cd bond lengths are 3.17 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1754503
title: Materials Data on GeAu3 by Materials Project

description: Au3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1- is bonded to eight equivalent Au1- and four equivalent Ge3+ atoms to form distorted AuGe4Au8 cuboctahedra that share corners with four equivalent GeAu12 cuboctahedra, corners with fourteen equivalent AuGe4Au8 cuboctahedra, edges with six equivalent GeAu12 cuboctahedra, edges with twelve equivalent AuGe4Au8 cuboctahedra, faces with four equivalent GeAu12 cuboctahedra, and faces with sixteen equivalent AuGe4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.87–3.07 Å. There are two shorter (2.88 Å) and two longer (3.07 Å) Au–Ge bond lengths. Ge3+ is bonded to twelve equivalent Au1- atoms to form GeAu12 cuboctahedra that share corners with six equivalent GeAu12 cuboctahedra, corners with twelve equivalent AuGe4Au8 cuboctahedra, edges with eighteen equivalent AuGe4Au8 cuboctahedra, faces with eight equivalent GeAu12 cuboctahedra, and faces with twelve equivalent AuGe4Au8 cuboctahedra.
DOI: 10.17188/1754504
title: Materials Data on Li4V3P8O29 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1754505
title: Materials Data on Ta3W by Materials Project

description: Ta3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent W atoms to form a mixture of distorted edge, corner, and face-sharing TaTa4W4 tetrahedra. All Ta–Ta bond lengths are 2.84 Å. All Ta–W bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent W atoms. All Ta–W bond lengths are 3.28 Å. W is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.
DOI: 10.17188/1754506
title: Materials Data on TbLuIr2 by Materials Project

description: LuTbIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.95 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tb–Ir bond lengths are 2.95 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tb atoms.
DOI: 10.17188/1754507
title: Materials Data on SnRh2Au by Materials Project

description: Rh2AuSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2AuSn ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Au and one Sn atom. The Rh–Au bond length is 2.61 Å. The Rh–Sn bond length is 2.47 Å. Au is bonded in a linear geometry to two equivalent Rh atoms. Sn is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1754508
title: Materials Data on Tl9SnTe6 by Materials Project

description: Tl9SnTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.72 Å. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are two shorter (3.45 Å) and four longer (3.52 Å) Tl–Te bond lengths. Sn3+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are two shorter (3.18 Å) and four longer (3.26 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sn3+ atom.
DOI: 10.17188/1754509
title: Materials Data on MgTe(PbO3)2 by Materials Project

description: Pb2MgTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.03 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.01 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.94 Å) and three longer (1.95 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom.
DOI: 10.17188/1754512
title: Materials Data on MgZn3 by Materials Project

description: MgZn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with eight equivalent ZnMg4Zn8 cuboctahedra, corners with ten equivalent MgMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Mg–Mg bond lengths are 2.90 Å. There are a spread of Mg–Zn bond distances ranging from 2.82–2.87 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with eight equivalent MgMg2Zn10 cuboctahedra, and faces with twelve ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.81–2.90 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eight equivalent MgMg2Zn10 cuboctahedra, corners with ten equivalent ZnMg4Zn8 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.90 Å.
DOI: 10.17188/1754513
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen equivalent MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. There are two shorter (3.16 Å) and two longer (3.19 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg9Cd3 cuboctahedra, edges with eighteen MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve equivalent MgMg8Cd4 cuboctahedra. All Mg–Cd bond lengths are 3.12 Å. Cd is bonded to nine Mg and three equivalent Cd atoms to form distorted CdMg9Cd3 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg9Cd3 cuboctahedra, edges with six equivalent CdMg9Cd3 cuboctahedra, edges with twelve equivalent MgMg8Cd4 cuboctahedra, faces with four equivalent CdMg9Cd3 cuboctahedra, and faces with sixteen MgMg8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.
DOI: 10.17188/1754514
title: Materials Data on LiVP2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1754515
title: Materials Data on Ge3Te2Se by Materials Project

description: Ge3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent GeTe3Se3 octahedra and edges with twelve GeTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.97 Å. In the second Ge2+ site, Ge2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing GeTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ge–Te bond lengths are 2.99 Å. All Ge–Se bond lengths are 2.89 Å. Te2- is bonded to six Ge2+ atoms to form TeGe6 octahedra that share corners with three equivalent TeGe6 octahedra, corners with three equivalent SeGe6 octahedra, edges with three equivalent SeGe6 octahedra, and edges with nine equivalent TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Se2- is bonded to six equivalent Ge2+ atoms to form SeGe6 octahedra that share corners with six equivalent TeGe6 octahedra, edges with six equivalent TeGe6 octahedra, and edges with six equivalent SeGe6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1754516
title: Materials Data on H6C(SN)2 by Materials Project

description: CNH2S2NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four dithiocarbamic acid molecules.