cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665615
title: Materials Data on Ga4BiAs3 by Materials Project

description: Ga4As3Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two bismuth molecules and one Ga4As3 framework. In the Ga4As3 framework, there are three inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a bent 120 degrees geometry to two equivalent As3- atoms. Both Ga–As bond lengths are 2.48 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.52 Å) and two longer (2.53 Å) Ga–As bond lengths. In the third Ga2+ site, Ga2+ is bonded to four As3- atoms to form corner-sharing GaAs4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ga2+ atoms to form corner-sharing AsGa4 tetrahedra. In the second As3- site, As3- is bonded to four Ga2+ atoms to form corner-sharing AsGa4 tetrahedra.
DOI: 10.17188/1665616
title: Materials Data on Yb3Ce by Materials Project

description: Yb3Ce is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Ce atoms. All Yb–Yb bond lengths are 3.71 Å. All Yb–Ce bond lengths are 3.71 Å. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Yb and six equivalent Ce atoms. All Yb–Ce bond lengths are 4.29 Å. Ce is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.
DOI: 10.17188/1665617
title: Materials Data on Ba5(IO6)2 by Materials Project

description: Ba5(O6I)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.83 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.21 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.21 Å. There are eight inequivalent O sites. In the first O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a 4-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.94 Å. In the fourth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.90 Å. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I square pyramids. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to five Ba and one I atom. The O–I bond length is 1.92 Å. In the eighth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1665618
title: Materials Data on BaHf(SiO3)3 by Materials Project

description: BaHf(SiO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HfO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Hf4+, and one Si4+ atom.
DOI: 10.17188/1665619
title: Materials Data on TbNi3 by Materials Project

description: TbNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–3.09 Å. In the second Tb site, Tb is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.86 Å) and twelve longer (3.18 Å) Tb–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tb and seven Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiTb5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Tb and six equivalent Ni atoms to form NiTb6Ni6 cuboctahedra that share corners with twelve equivalent NiTb5Ni7 cuboctahedra, edges with six equivalent NiTb6Ni6 cuboctahedra, and faces with eighteen equivalent NiTb5Ni7 cuboctahedra.
DOI: 10.17188/1665621
title: Materials Data on ZrAsOs by Materials Project

description: ZrOsAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five As3- atoms. There are two shorter (3.00 Å) and four longer (3.13 Å) Zr–Os bond lengths. There are one shorter (2.76 Å) and four longer (2.82 Å) Zr–As bond lengths. Os1- is bonded to six equivalent Zr4+, two equivalent Os1-, and four As3- atoms to form a mixture of distorted edge, face, and corner-sharing OsZr6As4Os2 cuboctahedra. Both Os–Os bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Os–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Zr4+ and three equivalent Os1- atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Zr4+ and six equivalent Os1- atoms.
DOI: 10.17188/1665622
title: Materials Data on BaCu(SiO3)2 by Materials Project

description: BaCuSi2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are eight shorter (2.97 Å) and four longer (3.29 Å) Ba–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1665623
title: Materials Data on Rb2LiCeBr6 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: 10.17188/1665624
title: Materials Data on As3Pb2BrO6 by Materials Project

description: Pb2As3O6Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.51–2.96 Å. The Pb–Br bond length is 3.38 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are one shorter (2.36 Å) and two longer (2.41 Å) Pb–O bond lengths. There are two shorter (3.46 Å) and one longer (3.76 Å) Pb–Br bond lengths. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.80 Å) and one longer (1.89 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.88 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ and one Br1- atom. The O–Br bond length is 3.47 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. Br1- is bonded in a 5-coordinate geometry to four Pb2+ and one O2- atom.
DOI: 10.17188/1665626
title: Materials Data on HfCuGe by Materials Project

description: HfCuGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to four equivalent Cu and five equivalent Ge atoms. All Hf–Cu bond lengths are 2.99 Å. There are four shorter (2.74 Å) and one longer (2.75 Å) Hf–Ge bond lengths. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Ge atoms to form a mixture of corner and face-sharing CuHf4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.68 Å. All Cu–Ge bond lengths are 2.56 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Cu atoms.
DOI: 10.17188/1665627
title: Materials Data on FePO4 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: 10.17188/1665628
title: Materials Data on Rb3P11 by Materials Project

description: Rb3P11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Rb3P11 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.52–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two equivalent Rb1+ and eight P+0.27- atoms. Both Rb–Rb bond lengths are 3.37 Å. There are a spread of Rb–P bond distances ranging from 3.34–4.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.23–3.72 Å. There are eleven inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded in a distorted T-shaped geometry to three P+0.27- atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) P–P bond lengths. In the second P+0.27- site, P+0.27- is bonded in a distorted T-shaped geometry to three P+0.27- atoms. The P–P bond length is 2.25 Å. In the third P+0.27- site, P+0.27- is bonded to two equivalent Rb1+ and three P+0.27- atoms to form distorted edge-sharing PRb2P3 trigonal bipyramids. Both P–P bond lengths are 2.20 Å. In the fourth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. Both P–P bond lengths are 2.24 Å. In the fifth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. In the sixth P+0.27- site, P+0.27- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three P+0.27- atoms. The P–P bond length is 2.26 Å. In the seventh P+0.27- site, P+0.27- is bonded to two equivalent Rb1+ and three P+0.27- atoms to form distorted edge-sharing PRb2P3 trigonal bipyramids. Both P–P bond lengths are 2.23 Å. In the eighth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. In the ninth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three P+0.27- atoms. There are one shorter (2.22 Å) and two longer (2.32 Å) P–P bond lengths. In the tenth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three P+0.27- atoms. Both P–P bond lengths are 2.32 Å. In the eleventh P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three Rb1+ and four P+0.27- atoms.
DOI: 10.17188/1665629
title: Materials Data on Rb3Tb by Materials Project

description: Rb3Tb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Tb atoms. All Rb–Rb bond lengths are 4.45 Å. All Rb–Tb bond lengths are 4.45 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Tb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1665630
title: Materials Data on LaAs2 by Materials Project

description: LaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.07–3.29 Å. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four equivalent La3+ and two As+1.50- atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) As–As bond lengths. In the second As+1.50- site, As+1.50- is bonded to five equivalent La3+ and one As+1.50- atom to form a mixture of distorted edge and corner-sharing AsLa5As pentagonal pyramids.
DOI: 10.17188/1665631
title: Materials Data on NaCdPO4 by Materials Project

description: NaCdPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent CdO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent CdO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. Cd2+ is bonded to six O2- atoms to form CdO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent CdO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–78°. There are a spread of Cd–O bond distances ranging from 2.26–2.45 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CdO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Cd2+, and one P5+ atom to form distorted corner-sharing ONaCd2P trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1665632
title: Materials Data on Na(CoO2)8 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: 10.17188/1665633
title: Materials Data on LuScHg2 by Materials Project

description: LuScHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.11 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sc–Hg bond lengths are 3.11 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sc atoms.
DOI: 10.17188/1665634
title: Materials Data on Sr3(ReN2)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: 10.17188/1665635
title: Materials Data on VF5 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: 10.17188/1665636
title: Materials Data on BaLuCo4O7 by Materials Project

description: BaLuCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.31 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.26 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There is two shorter (1.94 Å) and two longer (2.01 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Lu3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaLuCo2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Lu3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Lu3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Lu3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra.
DOI: 10.17188/1665637
title: Materials Data on Cs2TeSO10 by Materials Project

description: Cs2TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.51 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.66 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the ninth O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom.
DOI: 10.17188/1665638
title: Materials Data on CsRb2SbCl6 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: 10.17188/1665639
title: Materials Data on Nd4Ni by Materials Project

description: Nd4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nd4Ni clusters. Nd is bonded in a single-bond geometry to one Ni atom. The Nd–Ni bond length is 2.60 Å. Ni is bonded in a tetrahedral geometry to four equivalent Nd atoms.