cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747819
title: Materials Data on CsZnCoF6 by Materials Project

description: CsCoZnF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six CoF6 octahedra and corners with six ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Cs–F bond distances ranging from 3.19–3.30 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Co–F bond distances ranging from 1.87–2.00 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There are a spread of Co–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Zn–F bond distances ranging from 1.99–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–71°. There are a spread of Zn–F bond distances ranging from 2.00–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Co3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Zn2+ atom.
DOI: 10.17188/1747820
title: Materials Data on La2MgSe4 by Materials Project

description: MgLa2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four LaSe6 octahedra, edges with four LaSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mg–Se bond distances ranging from 2.65–2.81 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with three equivalent LaSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six LaSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of La–Se bond distances ranging from 2.94–3.09 Å. In the second La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with three equivalent LaSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four LaSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of La–Se bond distances ranging from 2.90–3.13 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing SeLa2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three La3+ atoms to form SeLa3Mg2 square pyramids that share corners with two equivalent SeLa2Mg3 square pyramids and edges with five SeLa3Mg2 square pyramids.
DOI: 10.17188/1747821
title: Materials Data on La2AgHg by Materials Project

description: La2AgHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2AgHg ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ag and one Hg atom. The La–Ag bond length is 3.08 Å. The La–Hg bond length is 3.07 Å. Ag is bonded in a linear geometry to two equivalent La atoms. Hg is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1747822
title: Materials Data on TbCu4Pd by Materials Project

description: TbPdCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Pd and twelve equivalent Cu atoms. All Tb–Pd bond lengths are 3.06 Å. All Tb–Cu bond lengths are 2.93 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cu atoms. All Pd–Cu bond lengths are 2.93 Å. Cu is bonded to three equivalent Tb, three equivalent Pd, and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu6Pd3 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.52 Å) Cu–Cu bond lengths.
DOI: 10.17188/1747823
title: Materials Data on Mg2Ag by Materials Project

description: Mg2Ag crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ag atoms. There are two shorter (2.85 Å) and two longer (3.14 Å) Mg–Ag bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Ag atoms. There are two shorter (2.98 Å) and four longer (3.00 Å) Mg–Ag bond lengths. Ag is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1747824
title: Materials Data on Sr5Mg by Materials Project

description: Sr5Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to five Sr and two equivalent Mg atoms. There are a spread of Sr–Sr bond distances ranging from 4.10–4.29 Å. Both Sr–Mg bond lengths are 3.63 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to three Sr and two equivalent Mg atoms. There are one shorter (3.92 Å) and two longer (3.99 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 3.61 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to four Sr and two equivalent Mg atoms. There are two shorter (4.05 Å) and two longer (4.38 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 3.79 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight Sr atoms. Both Sr–Sr bond lengths are 4.10 Å. In the fifth Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form a mixture of distorted face and corner-sharing SrSr10Mg2 cuboctahedra. Both Sr–Sr bond lengths are 4.41 Å. Both Sr–Mg bond lengths are 3.98 Å. Mg is bonded in a distorted body-centered cubic geometry to eight Sr atoms.
DOI: 10.17188/1747825
title: Materials Data on SrCO3 by Materials Project

description: SrCO3 is Calcite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted corner-sharing SrO6 pentagonal pyramids. All Sr–O bond lengths are 2.54 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one C4+ atom.
DOI: 10.17188/1747826
title: Materials Data on SmGa3Cu by Materials Project

description: SmCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Sm–Cu bond lengths are 3.38 Å. There are eight shorter (3.19 Å) and four longer (3.38 Å) Sm–Ga bond lengths. Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.94 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Cu4 cuboctahedra, edges with two equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1747829
title: Materials Data on TbFeO3 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: 10.17188/1747830
title: Materials Data on KTaTiO5 by Materials Project

description: KTiTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.21 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Ti–O bond distances ranging from 1.79–2.28 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TaO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Ta–O bond distances ranging from 1.82–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent K1+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti4+, and one Ta5+ atom.
DOI: 10.17188/1747831
title: Materials Data on Al2O3 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: 10.17188/1747832
title: Materials Data on Mo3H9I3(ClO)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: 10.17188/1747833
title: Materials Data on LiNbWO6 by Materials Project

description: LiNbWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.65 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1747834
title: Materials Data on Lu2InAu2 by Materials Project

description: Lu2Au2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (3.02 Å) Lu–Au bond lengths. All Lu–In bond lengths are 3.49 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (2.99 Å) Lu–Au bond lengths. All Lu–In bond lengths are 3.41 Å. Au is bonded in a 8-coordinate geometry to six Lu and two equivalent In atoms. Both Au–In bond lengths are 3.12 Å. In is bonded in a 12-coordinate geometry to eight Lu and four equivalent Au atoms.
DOI: 10.17188/1747835
title: Materials Data on K3GdCl6 by Materials Project

description: (K)2KGdCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KGdCl6 framework. In the KGdCl6 framework, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.98 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.66 Å. Cl1- is bonded in a linear geometry to one K1+ and one Gd3+ atom.
DOI: 10.17188/1747836
title: Materials Data on HoSiOs2C by Materials Project

description: HoOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Ho–C bond lengths are 2.67 Å. Os+1.50- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. All Os–Si bond lengths are 2.48 Å. The Os–C bond length is 1.88 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Ho3+ and two equivalent Os+1.50- atoms to form a mixture of edge and corner-sharing CHo4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1747837
title: Materials Data on Pr2NiB10 by Materials Project

description: Pr2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Pr–B bond distances ranging from 2.91–3.02 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are six shorter (2.13 Å) and two longer (2.17 Å) Ni–B bond lengths. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Pr4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.68–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. Both B–B bond lengths are 1.78 Å. In the fourth B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Pr4+, one Ni4+, and four B+1.20- atoms. The B–B bond length is 1.68 Å.
DOI: 10.17188/1747839
title: Materials Data on CaTbHg2 by Materials Project

description: CaTbHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.25 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tb–Hg bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tb atoms.
DOI: 10.17188/1747840
title: Materials Data on Li5Mn7O16 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: 10.17188/1747841
title: Materials Data on ScAlRu2 by Materials Project

description: ScRu2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScRu2Al ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.26 Å. Ru is bonded in a linear geometry to one Sc and one Al atom. The Ru–Al bond length is 2.41 Å. Al is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1747842
title: Materials Data on V2Co(HO2)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: 10.17188/1747843
title: Materials Data on Pu(N4O9)2 by Materials Project

description: Pu(NO3)6N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two Pu(NO3)6 clusters. In each Pu(NO3)6 cluster, Pu4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pu–O bond distances ranging from 2.44–2.48 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.29 Å. In the third N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom.
DOI: 10.17188/1747844
title: Materials Data on VIn3Se4 by Materials Project

description: VIn3Se4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two VIn3Se4 frameworks. V3+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All V–Se bond lengths are 2.30 Å. In+1.67+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.16 Å. Se2- is bonded to one V3+ and three equivalent In+1.67+ atoms to form a mixture of distorted edge and corner-sharing SeVIn3 trigonal pyramids.
DOI: 10.17188/1747845
title: Materials Data on In4H12C15O31 by Materials Project

description: (In(OCHO)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one In(OCHO)3 framework. In the In(OCHO)3 framework, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.18 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one In3+ and one C+2.53+ atom.
DOI: 10.17188/1747846
title: Materials Data on Li4Mn3NbO8 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: 10.17188/1747847
title: Materials Data on Ca2Cd(BrO2)6 by Materials Project

description: (Ca(O2Br)3)2Cd crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four cadmium molecules and two Ca(O2Br)3 ribbons oriented in the (1, 1, 0) direction. In each Ca(O2Br)3 ribbon, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.74 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Br3+ atom. The O–Br bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.71 Å. There are three inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms. In the third Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1747848
title: Materials Data on Cr2P5O16 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