cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276114
title: Materials Data on MnSbRh2 by Materials Project

description: Rh2MnSb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Rh and four equivalent Sb atoms to form MnSb4Rh8 cuboctahedra that share corners with twelve equivalent MnSb4Rh8 cuboctahedra, edges with eight equivalent SbMn4Rh8 cuboctahedra, faces with four equivalent SbMn4Rh8 cuboctahedra, and faces with six equivalent MnSb4Rh8 cuboctahedra. All Mn–Rh bond lengths are 2.77 Å. All Mn–Sb bond lengths are 2.94 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.77 Å. Sb is bonded to four equivalent Mn and eight equivalent Rh atoms to form SbMn4Rh8 cuboctahedra that share corners with twelve equivalent SbMn4Rh8 cuboctahedra, edges with eight equivalent MnSb4Rh8 cuboctahedra, faces with four equivalent MnSb4Rh8 cuboctahedra, and faces with six equivalent SbMn4Rh8 cuboctahedra.
DOI: 10.17188/1276115
title: Materials Data on Dy2Fe14C by Materials Project

description: Dy2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Dy–Fe bond distances ranging from 2.99–3.35 Å. The Dy–C bond length is 2.82 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.96–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Dy, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.99 Å. In the second Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the third Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeDy3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. The Fe–Fe bond length is 2.79 Å. In the fifth Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of distorted face and corner-sharing FeDy4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Dy, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.
DOI: 10.17188/1276116
title: Materials Data on CaBr2 by Materials Project

description: CaBr2 is Rutile structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.92 Å) and two longer (2.94 Å) Ca–Br bond lengths. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1276117
title: Materials Data on NdNiSb3 by Materials Project

description: NdNiSb3 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 Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.24–3.45 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.61–2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Nd3+ and two Ni2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+ and four Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Nd3+ and four Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.14 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb+1.67- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Ni2+, and one Sb+1.67- atom.
DOI: 10.17188/1276118
title: Materials Data on InBi2Se4Br by Materials Project

description: InBi2Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are a spread of In–Se bond distances ranging from 2.66–2.82 Å. Both In–Br bond lengths are 2.96 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.76–3.18 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Bi–Br bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1276119
title: Materials Data on H32RuC8N4Cl7 by Materials Project

description: RuCl6((CH3)2NH2)2C4N2H16Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two ruthenium(6+) hexachloride molecules, and two C4N2H16Cl clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent H1+ atoms.
DOI: 10.17188/1276120
title: Materials Data on Ga2PbSe4 by Materials Project

description: PbGa2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.19–3.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.24 Å) and four longer (3.27 Å) Pb–Se bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.25 Å) and four longer (3.28 Å) Pb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ga3+ and two Pb2+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Ga3+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two Pb2+ atoms.
DOI: 10.17188/1276121
title: Materials Data on In2Bi by Materials Project

description: In2Bi crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. In is bonded in a 5-coordinate geometry to five equivalent In and six equivalent Bi atoms. There are three shorter (3.24 Å) and two longer (3.31 Å) In–In bond lengths. All In–Bi bond lengths are 3.64 Å. Bi is bonded in a 2-coordinate geometry to twelve equivalent In and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.31 Å.
DOI: 10.17188/1276123
title: Materials Data on AlTeCl7 by Materials Project

description: AlTeCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two AlTeCl7 ribbons oriented in the (1, 0, 0) direction. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.06 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In one of the AlTeCl7 ribbons, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–Cl bond distances ranging from 2.11–2.19 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.33–3.11 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Te4+ atom.
DOI: 10.17188/1276124
title: Materials Data on Rb(WCl3)3 by Materials Project

description: Rb(WCl3)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.50 Å. W+2.67+ is bonded to five Cl1- atoms to form corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.
DOI: 10.17188/1276125
title: Materials Data on RbAuN12 by Materials Project

description: RbAuN12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten N+0.33- atoms. There are a spread of Rb–N bond distances ranging from 3.16–3.38 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–N bond lengths. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Au3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Rb1+, one Au3+, and one N+0.33- atom.
DOI: 10.17188/1276126
title: Materials Data on TmFe2 by Materials Project

description: TmFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Tm–Fe bond lengths are 2.98 Å. Fe is bonded to six equivalent Tm and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeTm6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å.
DOI: 10.17188/1276127
title: Materials Data on CuMo3Br7 by Materials Project

description: Mo3CuBr7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.40 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms.
DOI: 10.17188/1276128
title: Materials Data on HfCoSb by Materials Project

description: HfCoSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded to six equivalent Co and four equivalent Sb atoms to form a mixture of distorted face and corner-sharing HfCo6Sb4 tetrahedra. All Hf–Co bond lengths are 3.15 Å. All Hf–Sb bond lengths are 2.73 Å. Co is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. All Co–Sb bond lengths are 2.73 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Co atoms.
DOI: 10.17188/1276129
title: Materials Data on Pr3Sn by Materials Project

description: Pr3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Pr–Sn bond lengths are 3.54 Å. Sn is bonded to twelve equivalent Pr atoms to form a mixture of face and corner-sharing SnPr12 cuboctahedra.
DOI: 10.17188/1276130
title: Materials Data on NaHf2CuSe5 by Materials Project

description: NaCuHf2Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.09–3.55 Å. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share a cornercorner with one HfSe6 octahedra, edges with four equivalent HfSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Hf–Se bond distances ranging from 2.68–2.72 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent HfSe6 octahedra. There are two shorter (2.42 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Hf4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Na1+, two equivalent Hf4+, and two equivalent Cu1+ atoms to form distorted edge-sharing SeNa2Hf2Cu2 octahedra. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Hf4+, and one Cu1+ atom.
DOI: 10.17188/1276131
title: Materials Data on GaHg2SbCl4 by Materials Project

description: Hg2GaSbCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share corners with two HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three equivalent GaCl4 tetrahedra, an edgeedge with one HgSb2Cl4 octahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.25–3.38 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent GaCl4 tetrahedra, and edges with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.77 Å. There are two shorter (3.25 Å) and two longer (3.43 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent GaCl4 tetrahedra, and faces with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.31 Å) and two longer (3.39 Å) Hg–Cl bond lengths. Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with four HgSb2Cl4 octahedra and corners with three equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 11–69°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom.
DOI: 10.17188/1276132
title: Materials Data on LaZn11 (SG:141) 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: 10.17188/1276133
title: Materials Data on MnP4 by Materials Project

description: MnP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form a mixture of corner and edge-sharing MnP6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–P bond distances ranging from 2.21–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.34 Å. There are eight inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. There are one shorter (2.21 Å) and one longer (2.29 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.19–2.26 Å. In the third P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. The P–P bond length is 2.25 Å. In the sixth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. In the seventh P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. The P–P bond length is 2.22 Å. In the eighth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms.
DOI: 10.17188/1276134
title: Materials Data on ZnTe by Materials Project

description: ZnTe is Moissanite-4H-like structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Te2- atoms to form corner-sharing ZnTe4 tetrahedra. There are a spread of Zn–Te bond distances ranging from 2.67–2.69 Å. Te2- is bonded to four equivalent Zn2+ atoms to form corner-sharing TeZn4 tetrahedra.