cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679826
title: Materials Data on Lu3(CuGe)4 by Materials Project

description: Lu3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to six Ge atoms to form distorted edge-sharing LuGe6 octahedra. There are four shorter (2.88 Å) and two longer (2.93 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (2.93 Å) and two longer (3.02 Å) Lu–Cu bond lengths. There are two shorter (2.96 Å) and four longer (2.99 Å) Lu–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Lu, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Ge bond distances ranging from 2.43–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Lu and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.51 Å.
DOI: 10.17188/1679827
title: Materials Data on PtRhBr6N5Cl by Materials Project

description: (Pt)2RhN5Br5ClRhN5Br3Cl(Br)4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, four platinum molecules, two RhN5Br3Cl clusters, and two RhN5Br5Cl clusters. In each RhN5Br3Cl cluster, Rh4+ is bonded in a distorted octahedral geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.88–2.08 Å. The Rh–Cl bond length is 2.45 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 1.81 Å. In the second N3- site, N3- is bonded in a distorted L-shaped geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 1.89 Å. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 1.82 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in an L-shaped geometry to two equivalent N3- atoms. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N3- atom. In the third Br1+ site, Br1+ is bonded in an L-shaped geometry to two equivalent N3- atoms. Cl1- is bonded in a distorted single-bond geometry to one Rh4+ atom. In each RhN5Br5Cl cluster, Rh4+ is bonded in a distorted octahedral geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.84–2.26 Å. The Rh–Cl bond length is 2.45 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Rh4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.97 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Rh4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.95 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 2.33 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Rh4+ and one Br1+ atom. The N–Br bond length is 1.96 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N3- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N3- atom. In the third Br1+ site, Br1+ is bonded in a 1-coordinate geometry to two N3- atoms. Cl1- is bonded in a single-bond geometry to one Rh4+ atom.
DOI: 10.17188/1679829
title: Materials Data on Cs2Li3B3P6(PbO12)2 by Materials Project

description: Li3Cs2Pb2B3P6O24 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.29–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.22 Å) and three longer (3.40 Å) Cs–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one PbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.73 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Li1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Li1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Li1+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1679831
title: Materials Data on K3H(SeO4)2 by Materials Project

description: K3H(SeO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.31 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.36 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.72 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom.
DOI: 10.17188/1679833
title: Materials Data on Ba4Ti3O10 by Materials Project

description: Ba4Ti3O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.93 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.01 Å) and four longer (2.03 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 1.90–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms.
DOI: 10.17188/1679834
title: Materials Data on BaWO4 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: 10.17188/1679836
title: Materials Data on YSbPd2 by Materials Project

description: YPd2Sb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted q6 geometry to eight equivalent Pd and two equivalent Sb atoms. All Y–Pd bond lengths are 3.02 Å. Both Y–Sb bond lengths are 3.10 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Sb atoms. All Pd–Sb bond lengths are 3.02 Å. Sb is bonded in a distorted q6 geometry to two equivalent Y and eight equivalent Pd atoms.
DOI: 10.17188/1679837
title: Materials Data on DyRu3C by Materials Project

description: DyRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Ru atoms to form DyRu12 cuboctahedra that share corners with twelve equivalent DyRu12 cuboctahedra, faces with six equivalent DyRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Dy–Ru bond lengths are 2.94 Å. Ru is bonded to four equivalent Dy and two equivalent C atoms to form a mixture of distorted face, edge, and corner-sharing RuDy4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.08 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent DyRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1679838
title: Materials Data on Sr3(BiN2)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: 10.17188/1679840
title: Materials Data on Dy2Fe15Si2C by Materials Project

description: Dy2Fe15Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted single-bond geometry to thirteen Fe, one Si, and one C atom. There are a spread of Dy–Fe bond distances ranging from 2.91–3.33 Å. The Dy–Si bond length is 3.07 Å. The Dy–C bond length is 2.48 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. The Fe–Si bond length is 2.60 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Dy, eight Fe, and one Si atom to form FeDy3Fe8Si cuboctahedra that share corners with twelve FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with six FeDy3Fe8Si cuboctahedra, faces with seven FeDy3Fe8Si cuboctahedra, and a faceface with one CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.60 Å. The Fe–Si bond length is 2.57 Å. In the third Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four equivalent FeDy3Fe8Si cuboctahedra, and faces with eight FeDy3Fe8Si cuboctahedra. The corner-sharing octahedral tilt angles are 47°. All Fe–Fe bond lengths are 2.46 Å. Both Fe–Si bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with twelve FeDy3Fe8Si cuboctahedra, edges with four equivalent FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.56 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Si, and one C atom. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Si bond lengths are 2.69 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Si atoms. The Fe–Fe bond length is 2.52 Å. There are one shorter (2.83 Å) and one longer (2.87 Å) Fe–Si bond lengths. Si is bonded in a 10-coordinate geometry to one Dy, twelve Fe, and one Si atom. The Si–Si bond length is 2.55 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy2Fe8Si2 cuboctahedra and faces with eight FeDy2Fe8Si2 cuboctahedra.
DOI: 10.17188/1679841
title: Materials Data on DyNpRu2 by Materials Project

description: NpDyRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Np–Ru bond lengths are 2.93 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Dy–Ru bond lengths are 2.93 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Np and four equivalent Dy atoms.
DOI: 10.17188/1679843
title: Materials Data on CdRe2C4S4(NO)8 by Materials Project

description: Cd(ReO4)2(CN2S)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight thiocyanamide molecules and two Cd(ReO4)2 clusters. In each Cd(ReO4)2 cluster, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.82 Å) Re–O bond length. Cd2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1679844
title: Materials Data on Ti2Mn3Te3O16 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: 10.17188/1679845
title: Materials Data on Te3Se by Materials Project

description: Te3Se crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Te3Se ribbons oriented in the (0, 0, 1) direction. Te+0.67+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both Te–Se bond lengths are 3.08 Å. Se2- is bonded to six equivalent Te+0.67+ atoms to form distorted face-sharing SeTe6 pentagonal pyramids.
DOI: 10.17188/1679846
title: Materials Data on YInCo2 by Materials Project

description: Co2YIn crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Y–Co bond distances ranging from 2.65–3.09 Å. There are four shorter (3.23 Å) and two longer (3.31 Å) Y–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Y, six Co, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CoY4In2Co6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.49 Å) Co–Co bond lengths. Both Co–In bond lengths are 2.78 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to three equivalent Y, four equivalent Co, and two equivalent In atoms. Both Co–In bond lengths are 2.71 Å. In is bonded in a 12-coordinate geometry to six equivalent Y, four Co, and two equivalent In atoms. Both In–In bond lengths are 3.30 Å.
DOI: 10.17188/1679848
title: Materials Data on LiTiRhO4 by Materials Project

description: LiTiRhO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are two shorter (1.99 Å) and two longer (2.02 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent RhO6 octahedra. There is two shorter (1.98 Å) and four longer (2.00 Å) Ti–O bond length. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent RhO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Rh3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing OLiTiRh2 trigonal pyramids.
DOI: 10.17188/1679849
title: Materials Data on LiV2OF5 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: 10.17188/1679850
title: Materials Data on RbSr(BH4)3 by Materials Project

description: RbSr(BH4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.81–3.11 Å. Sr2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Sr–H bond distances ranging from 2.41–2.68 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+, one Sr2+, and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Sr2+, and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one B3- atom.
DOI: 10.17188/1679852
title: Materials Data on Li4Fe3Co5O16 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