cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285165
title: Materials Data on Rb2ZnH4 by Materials Project

description: Rb2ZnH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Rb–H bond distances ranging from 3.07–3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine H1- atoms. There are a spread of Rb–H bond distances ranging from 2.92–3.21 Å. Zn2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Zn–H bond distances ranging from 1.66–1.68 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zn2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom.
DOI: 10.17188/1285166
title: Materials Data on BePH3O5 by Materials Project

description: BePH3O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.80 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom.
DOI: 10.17188/1285167
title: Materials Data on Te7WCl5O by Materials Project

description: WOCl4(Te)5Te2Cl crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Cl clusters; and two WOCl4 ribbons oriented in the (1, 0, 0) direction. In each Te2Cl cluster, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.18 Å. Cl1- is bonded in a water-like geometry to two equivalent Te+0.57+ atoms. In each WOCl4 ribbon, W3+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing WCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and one longer (2.03 Å) W–O bond length. All W–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom.
DOI: 10.17188/1285168
title: Materials Data on LiH5S(NO2)2 (SG:33) 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: 10.17188/1285169
title: Materials Data on Zr6Al2NiH10 by Materials Project

description: Zr6NiAl2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Al and five H atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Zr–Al bond lengths. There are a spread of Zr–H bond distances ranging from 2.04–2.13 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Al and seven H atoms. Both Zr–Al bond lengths are 3.04 Å. There are a spread of Zr–H bond distances ranging from 2.09–2.19 Å. Ni is bonded to five H atoms to form corner-sharing NiH5 trigonal bipyramids. There is three shorter (1.67 Å) and two longer (1.81 Å) Ni–H bond length. Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.87 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Ni atoms to form HZr3Ni2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with nine HZr3Ni tetrahedra. In the second H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr3Ni tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr3Ni tetrahedra. In the fourth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid.
DOI: 10.17188/1285170
title: Materials Data on H13Se2N3O8 by Materials Project

description: NH4H9Se2(NO4)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonium molecules and four H9Se2(NO4)2 clusters. In each H9Se2(NO4)2 cluster, there are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the second N+2.33+ site, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.74 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.69 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.
DOI: 10.17188/1285171
title: Materials Data on HfP2H4O9 by Materials Project

description: HfP2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two HfP2(HO4)2 sheets oriented in the (0, 0, 1) direction. In each HfP2(HO4)2 sheet, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.04–2.09 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 three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There is three shorter (1.53 Å) and one longer (1.60 Å) P–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 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.
DOI: 10.17188/1285172
title: Materials Data on MgH8(NF2)2 by Materials Project

description: MgF4(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight ammonium molecules and two MgF4 sheets oriented in the (0, 0, 1) direction. In each MgF4 sheet, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mg–F bond distances ranging from 1.99–2.08 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.02 Å) and four longer (2.06 Å) Mg–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Mg2+ atoms.
DOI: 10.17188/1285173
title: Materials Data on CaP4(HO6)2 by Materials Project

description: CaP4(HO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 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 two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1285174
title: Materials Data on Cu2H6C3N4O by Materials Project

description: Cu2(CN)3NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and two Cu2(CN)3 sheets oriented in the (1, 0, 1) direction. In each Cu2(CN)3 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one C2+ and two N3- atoms. The Cu–C bond length is 1.85 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to two C2+ and one N3- atom. Both Cu–C bond lengths are 1.88 Å. The Cu–N bond length is 1.94 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a distorted linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.
DOI: 10.17188/1285175
title: Materials Data on LiCr4(PO4)3 by Materials Project

description: LiCr4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Li–O bond lengths. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.75 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.64 Å. In the third Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Cr–O bond lengths. 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 six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.
DOI: 10.17188/1285176
title: Materials Data on H6S(NO2)2 by Materials Project

description: N2H6SO4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four schwefelsaurem ammoniak molecules.
DOI: 10.17188/1285177
title: Materials Data on KAlSi3O8 by Materials Project

description: KAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms.
DOI: 10.17188/1285178
title: Materials Data on Ba6Mg7H26 by Materials Project

description: Ba6Mg7H26 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Ba–H bond distances ranging from 2.64–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve H1- atoms to form distorted BaH12 cuboctahedra that share corners with two equivalent BaH12 cuboctahedra, a faceface with one BaH12 cuboctahedra, and faces with six MgH6 octahedra. There are a spread of Ba–H bond distances ranging from 2.64–2.94 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted MgH6 octahedra that share corners with three MgH6 octahedra and faces with two equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–49°. There are a spread of Mg–H bond distances ranging from 1.95–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four MgH6 octahedra and faces with two equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mg–H bond distances ranging from 1.92–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mg–H bond distances ranging from 1.95–1.97 Å. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six MgH6 octahedra and faces with four equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.94 Å) and four longer (2.00 Å) Mg–H bond length. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four Ba2+ and two Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Mg2+ atom. In the fourth H1- site, H1- is bonded in an L-shaped geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fifth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the sixth H1- site, H1- is bonded in a 1-coordinate geometry to four Ba2+ and two Mg2+ atoms. In the seventh H1- site, H1- is bonded to three Ba2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing HBa3Mg tetrahedra.