cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710038
title: Materials Data on MnCr8Cu3S16 by Materials Project

description: Cr8MnCu3S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent MnS4 tetrahedra, corners with four CuS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.42 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one MnS4 tetrahedra, corners with five CuS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.42 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.29 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Cu2+ atom to form distorted SCr3Cu trigonal pyramids that share corners with three equivalent SCr3Cu trigonal pyramids and edges with three SMnCr3 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.
DOI: 10.17188/1710039
title: Materials Data on Ca3CoO6 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: 10.17188/1710040
title: Materials Data on VCu(PO4)2 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: 10.17188/1710041
title: Materials Data on Cl(OF)2 by Materials Project

description: Cl(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight Cl(OF)2 clusters. In four of the Cl(OF)2 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to two equivalent O and two F atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cl–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In four of the Cl(OF)2 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. Cl is bonded in a tetrahedral geometry to two equivalent O and two equivalent F atoms. Both Cl–F bond lengths are 1.84 Å. F is bonded in a single-bond geometry to one Cl atom.
DOI: 10.17188/1710042
title: Materials Data on YbCeCd2 by Materials Project

description: YbCeCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.34 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ce–Cd bond lengths are 3.34 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ce atoms.
DOI: 10.17188/1710043
title: Materials Data on Cr3(PO4)2 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: 10.17188/1710044
title: Materials Data on Ba3Pm by Materials Project

description: Ba3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with twelve equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with fourteen equivalent BaBa8Pm4 cuboctahedra. All Ba–Ba bond lengths are 4.20 Å. All Ba–Pm bond lengths are 4.20 Å. Pm is bonded to twelve equivalent Ba atoms to form PmBa12 cuboctahedra that share corners with twelve equivalent PmBa12 cuboctahedra, edges with twenty-four equivalent BaBa8Pm4 cuboctahedra, faces with six equivalent PmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Pm4 cuboctahedra.
DOI: 10.17188/1710045
title: Materials Data on Bi2P3(PbO4)3 by Materials Project

description: Bi2P3(PbO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.11 Å. Bi+1.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.51–2.94 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, two equivalent Bi+1.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, two equivalent Bi+1.50+, and one P5+ atom.
DOI: 10.17188/1710046
title: Materials Data on FeH2C4N4Cl6O 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: 10.17188/1710047
title: Materials Data on MgCdAg2 by Materials Project

description: Ag2MgCd is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Mg–Ag bond lengths are 2.87 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Ag–Cd bond lengths are 2.96 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1710048
title: Materials Data on Nd3Re2O9 by Materials Project

description: Nd3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.95 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.67 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.93–1.95 Å. In the second Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one Re+4.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the fifth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the sixth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Re+4.50+ atoms.
DOI: 10.17188/1710051
title: Materials Data on V2NiP by Materials Project

description: V2NiP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to four equivalent V, four equivalent Ni, and four equivalent P atoms to form VV4Ni4P4 cuboctahedra that share corners with twelve equivalent VV4Ni4P4 cuboctahedra, edges with eight equivalent VV4Ni4P4 cuboctahedra, edges with eight equivalent NiV8P4 cuboctahedra, edges with eight equivalent PV8Ni4 cuboctahedra, faces with four equivalent NiV8P4 cuboctahedra, faces with four equivalent PV8Ni4 cuboctahedra, and faces with ten equivalent VV4Ni4P4 cuboctahedra. All V–V bond lengths are 2.50 Å. All V–Ni bond lengths are 2.61 Å. All V–P bond lengths are 2.61 Å. Ni is bonded to eight equivalent V and four equivalent P atoms to form NiV8P4 cuboctahedra that share corners with twelve equivalent NiV8P4 cuboctahedra, edges with eight equivalent PV8Ni4 cuboctahedra, edges with sixteen equivalent VV4Ni4P4 cuboctahedra, faces with four equivalent PV8Ni4 cuboctahedra, faces with six equivalent NiV8P4 cuboctahedra, and faces with eight equivalent VV4Ni4P4 cuboctahedra. All Ni–P bond lengths are 2.50 Å. P is bonded to eight equivalent V and four equivalent Ni atoms to form PV8Ni4 cuboctahedra that share corners with twelve equivalent PV8Ni4 cuboctahedra, edges with eight equivalent NiV8P4 cuboctahedra, edges with sixteen equivalent VV4Ni4P4 cuboctahedra, faces with four equivalent NiV8P4 cuboctahedra, faces with six equivalent PV8Ni4 cuboctahedra, and faces with eight equivalent VV4Ni4P4 cuboctahedra.
DOI: 10.17188/1710053
title: Materials Data on KVO4 by Materials Project

description: KVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.44 Å. V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent K and one V atom. In the second O site, O is bonded in a single-bond geometry to two equivalent K and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent V atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K atoms.
DOI: 10.17188/1710055
title: Materials Data on TaCr3(CuS4)2 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: 10.17188/1710056
title: Materials Data on CaSmAl3O7 by Materials Project

description: CaSmAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.95 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.85 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with four OCaSm2Al tetrahedra and edges with two equivalent OCa2SmAl tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Al2 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Sm3+, and one Al3+ atom to form distorted OCaSm2Al tetrahedra that share corners with six OCa2Al2 tetrahedra and edges with two OSm2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one Sm3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa2SmAl tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Sm3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Sm3+, and two Al3+ atoms.
DOI: 10.17188/1710061
title: Materials Data on Rb2AlHgCl6 by Materials Project

description: Rb2HgAlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All Rb–Cl bond lengths are 3.73 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.91 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.36 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Hg1+, and one Al3+ atom.
DOI: 10.17188/1710062
title: Materials Data on Pt(NCl)2 by Materials Project

description: Pt(NCl)2 crystallizes in the tetragonal P4/m space group. The structure is one-dimensional and consists of one Pt(NCl)2 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to two equivalent Pt2+ and four equivalent Cl1- atoms. Both Pt–Pt bond lengths are 2.58 Å. All Pt–Cl bond lengths are 2.47 Å. In the second Pt2+ site, Pt2+ is bonded in a linear geometry to two equivalent Pt2+ atoms. N is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.58 Å. Cl1- is bonded in a bent 120 degrees geometry to one Pt2+ and one N atom.
DOI: 10.17188/1710063
title: Materials Data on Ga2NiN3 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: 10.17188/1710064
title: Materials Data on Li4Mn3Cr5O16 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: 10.17188/1710066
title: Materials Data on K2CeCl5 by Materials Project

description: K2CeCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.47 Å. Ce3+ is bonded to seven Cl1- atoms to form distorted edge-sharing CeCl7 pentagonal bipyramids. There are a spread of Ce–Cl bond distances ranging from 2.80–2.89 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ce3+ atom to form distorted ClK4Ce trigonal bipyramids that share corners with four equivalent ClK2Ce2 tetrahedra, corners with eight ClK4Ce trigonal bipyramids, edges with four equivalent ClK2Ce2 tetrahedra, an edgeedge with one ClK4Ce trigonal bipyramid, and a faceface with one ClK4Ce trigonal bipyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ce3+ atom to form distorted ClK4Ce trigonal bipyramids that share corners with eight equivalent ClK2Ce2 tetrahedra, corners with four equivalent ClK4Ce trigonal bipyramids, edges with two equivalent ClK2Ce2 tetrahedra, edges with three ClK4Ce trigonal bipyramids, and a faceface with one ClK4Ce trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ce3+ atoms to form distorted ClK2Ce2 tetrahedra that share corners with six equivalent ClK2Ce2 tetrahedra, corners with six ClK4Ce trigonal bipyramids, an edgeedge with one ClK2Ce2 tetrahedra, and edges with three ClK4Ce trigonal bipyramids.
DOI: 10.17188/1710067
title: Materials Data on CoPH16NO10 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: 10.17188/1710068
title: Materials Data on Er11Sn10 by Materials Project

description: Er11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven Sn atoms to form a mixture of distorted edge, face, and corner-sharing ErSn7 pentagonal bipyramids. There are a spread of Er–Sn bond distances ranging from 3.05–3.44 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Er–Sn bond distances ranging from 2.91–3.55 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.38–3.78 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.04–3.25 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Er atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Er atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Er and four Sn atoms. There are two shorter (3.00 Å) and two longer (3.23 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Er and two Sn atoms. The Sn–Sn bond length is 2.90 Å.
DOI: 10.17188/1710070
title: Materials Data on SrC7N10 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: 10.17188/1710071
title: Materials Data on NdFeSb3 by Materials Project

description: NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.21–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.31 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb2- atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) Sb–Sb bond lengths.
DOI: 10.17188/1710072
title: Materials Data on ThIn by Materials Project

description: ThIn is Tetraauricupride structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded to eight equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing ThIn8 cuboctahedra. All Th–In bond lengths are 3.40 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Th atoms.
DOI: 10.17188/1710073
title: Materials Data on H6W by Materials Project

description: (WH5)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two hydrogen molecules and one WH5 sheet oriented in the (0, 0, 1) direction. In the WH5 sheet, W2+ is bonded in a 10-coordinate geometry to ten H+0.33- atoms. There are a spread of W–H bond distances ranging from 1.68–2.05 Å. There are five inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a bent 120 degrees geometry to two equivalent W2+ atoms. In the second H+0.33- site, H+0.33- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third H+0.33- site, H+0.33- is bonded in a water-like geometry to two equivalent W2+ atoms. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one W2+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.