cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651513
title: Materials Data on SrEuNiO4 by Materials Project

description: SrEuNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.73 Å. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.72 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ni–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Ni3+ atoms to form distorted OSr2Eu2Ni2 octahedra that share corners with fourteen OSrEu4Ni octahedra, edges with two equivalent OSr2Eu2Ni2 octahedra, and faces with eight OSrEu4Ni octahedra. The corner-sharing octahedra tilt angles range from 6–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Eu3+, and one Ni3+ atom to form distorted OSrEu4Ni octahedra that share corners with seventeen OSrEu4Ni octahedra, edges with eight OSrEu4Ni octahedra, and faces with four equivalent OSr2Eu2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Eu3+, and one Ni3+ atom to form distorted OSr4EuNi octahedra that share corners with seventeen OSrEu4Ni octahedra, edges with eight OSrEu4Ni octahedra, and faces with four equivalent OSr2Eu2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1651514
title: Materials Data on Ca2Ga7Au by Materials Project

description: Ca2AuGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to four equivalent Au and twelve Ga atoms. All Ca–Au bond lengths are 3.27 Å. There are four shorter (3.28 Å) and eight longer (3.55 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.26–3.53 Å. Au is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.66 Å) Au–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to four Ca, two equivalent Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded to four Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.64–3.02 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ca, one Au, and four equivalent Ga atoms.
DOI: 10.17188/1651515
title: Materials Data on Na3Ni by Materials Project

description: Na3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six equivalent Ni atoms. All Na–Na bond lengths are 3.15 Å. All Na–Ni bond lengths are 3.64 Å. In the second Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Ni4 tetrahedra. All Na–Ni bond lengths are 3.15 Å. Ni is bonded in a body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1651517
title: Materials Data on Sr3Nb by Materials Project

description: Sr3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent Nb atoms to form a mixture of distorted edge, face, and corner-sharing SrSr4Nb4 tetrahedra. All Sr–Sr bond lengths are 3.72 Å. All Sr–Nb bond lengths are 3.72 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent Nb atoms. All Sr–Nb bond lengths are 4.29 Å. Nb is bonded in a body-centered cubic geometry to fourteen Sr atoms.
DOI: 10.17188/1651518
title: Materials Data on Sn2SbSe2I3 by Materials Project

description: Sn2SbSe2I3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Sn2SbSe2I3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three Se2- and two equivalent I1- atoms to form SnSe3I2 square pyramids that share corners with two equivalent SbSeI4 square pyramids and edges with two equivalent SnSe3I2 square pyramids. There are one shorter (2.73 Å) and two longer (3.07 Å) Sn–Se bond lengths. Both Sn–I bond lengths are 3.13 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.81 Å) and two longer (2.83 Å) Sn–Se bond lengths. Sb3+ is bonded to one Se2- and four I1- atoms to form SbSeI4 square pyramids that share corners with two equivalent SnSe3I2 square pyramids and edges with two equivalent SbSeI4 square pyramids. The Sb–Se bond length is 2.59 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) Sb–I bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Sn2+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1651519
title: Materials Data on Y3BCl3 by Materials Project

description: Y3BCl3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Y is bonded to two equivalent B and four equivalent Cl atoms to form a mixture of edge and corner-sharing YB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. Both Y–B bond lengths are 2.57 Å. There are two shorter (2.82 Å) and two longer (2.92 Å) Y–Cl bond lengths. B is bonded to six equivalent Y atoms to form edge-sharing BY6 octahedra. Cl is bonded in a rectangular see-saw-like geometry to four equivalent Y atoms.
DOI: 10.17188/1651520
title: Materials Data on USnPd by Materials Project

description: UPdSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to two equivalent U, six equivalent Pd, and six equivalent Sn atoms. There are one shorter (2.64 Å) and one longer (2.92 Å) U–U bond lengths. All U–Pd bond lengths are 3.23 Å. There are three shorter (3.28 Å) and three longer (3.30 Å) U–Sn bond lengths. Pd is bonded in a 11-coordinate geometry to six equivalent U, three equivalent Pd, and two equivalent Sn atoms. All Pd–Pd bond lengths are 2.95 Å. There are one shorter (2.77 Å) and one longer (2.78 Å) Pd–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to six equivalent U, two equivalent Pd, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.95 Å.
DOI: 10.17188/1651521
title: Materials Data on NiAs2S6(OF)12 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: 10.17188/1651522
title: Materials Data on HfO2 by Materials Project

description: HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Hf4+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfO7 pentagonal bipyramids. There are a spread of Hf–O bond distances ranging from 2.01–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf4 trigonal pyramids. In the third O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of corner and edge-sharing OHf4 tetrahedra.
DOI: 10.17188/1651523
title: Materials Data on LiP4(Br3O)4 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: 10.17188/1651524
title: Materials Data on Li3Cr3FeO8 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: 10.17188/1651525
title: Materials Data on ZnCrCu3Se4 by Materials Project

description: CrCu3ZnSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Cr–Se bond lengths are 2.44 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Cr3+, three equivalent Cu1+, and one Zn2+ atom.
DOI: 10.17188/1651526
title: Materials Data on Cs3Ag9(SbS3)4 by Materials Project

description: Cs3Ag9(SbS3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.61 Å) and four longer (3.70 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.75 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.82 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.19 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–3.35 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Cs1+, three Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two Cs1+, four Ag1+, and one Sb3+ atom.
DOI: 10.17188/1651528
title: Materials Data on SrPrNiRuO6 by Materials Project

description: SrPrRuNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.80 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ru–O bond distances ranging from 1.97–1.99 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ni–O bond distances ranging from 2.07–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Ni2+ atom.
DOI: 10.17188/1651529
title: Materials Data on YZnGa by Materials Project

description: YZnGa is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to six equivalent Zn and six equivalent Ga atoms to form a mixture of edge and face-sharing YZn6Ga6 cuboctahedra. All Y–Zn bond lengths are 3.13 Å. All Y–Ga bond lengths are 3.13 Å. Zn is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Ga atoms. All Zn–Ga bond lengths are 2.55 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Zn atoms.
DOI: 10.17188/1651530
title: Materials Data on Lu5Ir3 by Materials Project

description: Lu5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to five Ir atoms to form distorted LuIr5 trigonal bipyramids that share corners with four equivalent LuIr4 tetrahedra, corners with eleven equivalent LuIr5 trigonal bipyramids, an edgeedge with one LuIr4 tetrahedra, edges with six equivalent LuIr5 trigonal bipyramids, and faces with two equivalent LuIr5 trigonal bipyramids. There are a spread of Lu–Ir bond distances ranging from 2.84–3.06 Å. In the second Lu site, Lu is bonded to four equivalent Ir atoms to form LuIr4 tetrahedra that share corners with sixteen equivalent LuIr5 trigonal bipyramids, edges with two equivalent LuIr4 tetrahedra, and edges with four equivalent LuIr5 trigonal bipyramids. All Lu–Ir bond lengths are 2.79 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Lu atoms.
DOI: 10.17188/1651531
title: Materials Data on Ba4GdY(Cu3O7)2 by Materials Project

description: Ba4GdY(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) Gd–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1651532
title: Materials Data on NdGaCo4 by Materials Project

description: NdCo4Ga crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (2.95 Å) and six longer (3.30 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 3.22 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.15 Å) Nd–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Nd, six Co, and two equivalent Ga atoms to form CoNd4Ga2Co6 cuboctahedra that share corners with four equivalent GaNd4Co8 cuboctahedra, corners with twelve equivalent CoNd4Ga2Co6 cuboctahedra, edges with five equivalent CoNd4Ga2Co6 cuboctahedra, edges with five equivalent GaNd4Co8 cuboctahedra, faces with two equivalent GaNd4Co8 cuboctahedra, and faces with eight equivalent CoNd4Ga2Co6 cuboctahedra. There are two shorter (2.42 Å) and four longer (2.46 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, four equivalent Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Nd and eight Co atoms to form GaNd4Co8 cuboctahedra that share corners with eight equivalent CoNd4Ga2Co6 cuboctahedra, corners with eight equivalent GaNd4Co8 cuboctahedra, edges with ten equivalent CoNd4Ga2Co6 cuboctahedra, faces with four equivalent CoNd4Ga2Co6 cuboctahedra, and faces with six equivalent GaNd4Co8 cuboctahedra.
DOI: 10.17188/1651533
title: Materials Data on LaSnIr by Materials Project

description: LaIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.11 Å) and one longer (3.12 Å) La–Ir bond lengths. There are two shorter (3.33 Å) and four longer (3.45 Å) La–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.89 Å. Sn is bonded in a 12-coordinate geometry to six equivalent La and four Ir atoms.
DOI: 10.17188/1651534
title: Materials Data on NdSb2Au by Materials Project

description: NdAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.24 Å) and four longer (3.39 Å) Nd–Sb bond lengths. Au3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing AuSb4 tetrahedra. All Au–Sb bond lengths are 2.90 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.14 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Au3+ atoms.
DOI: 10.17188/1651535
title: Materials Data on MgAl by Materials Project

description: MgAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Mg–Al bond lengths are 2.93 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1651536
title: Materials Data on SiBr3 by Materials Project

description: SiBr3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four tribromosilane molecules. Si is bonded in a distorted trigonal non-coplanar geometry to three Br atoms. All Si–Br bond lengths are 2.22 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Si atom. In the second Br site, Br is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1651537
title: Materials Data on CuH6C2SeCl by Materials Project

description: CuC2H6SeCl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H6SeCl sheet oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent Se2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing CuSe2Cl2 tetrahedra. There are one shorter (2.39 Å) and one longer (2.50 Å) Cu–Se bond lengths. There are one shorter (2.34 Å) and one longer (2.37 Å) Cu–Cl bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.09 Å. The C–Se bond length is 1.97 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.09 Å. The C–Se bond length is 1.98 Å. There are six 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. Se2- is bonded to two equivalent Cu1+ and two C2- atoms to form distorted corner-sharing SeCu2C2 trigonal pyramids. Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.