cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757925
title: Materials Data on Nd4CrS7 by Materials Project

description: Nd4CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.65 Å) and three longer (2.69 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.74–3.21 Å. Cr2+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.59 Å) and three longer (2.64 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1757926
title: Materials Data on Nd23Mg4Ir7 by Materials Project

description: Mg4Nd23Ir7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Nd bond distances ranging from 3.45–3.70 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Nd bond distances ranging from 3.43–3.72 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 2.90 Å. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.96 Å) and one longer (3.00 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.84 Å) and one longer (2.91 Å) Nd–Ir bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Ir atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Ir bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 3.64 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Nd–Ir bond lengths are 2.94 Å. In the seventh Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Ir atoms. There are two shorter (2.90 Å) and two longer (3.61 Å) Nd–Ir bond lengths. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (3.50 Å) and one longer (3.63 Å) Nd–Ir bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Nd–Ir bond lengths are 2.91 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1757927
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the second Mg site, Mg is bonded to five Si atoms to form distorted edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.69–2.96 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.89 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.08 Å. In the fifth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.13 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.74 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are two shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms.
DOI: 10.17188/1757928
title: Materials Data on Hg4SbO6 by Materials Project

description: Hg4SbO6 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Hg4SbO6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.30 Å. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) Hg–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.96 Å) and four longer (2.11 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.75+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.75+ and one Sb5+ atom.
DOI: 10.17188/1757929
title: Materials Data on Fe3SiP5O19 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: 10.17188/1757930
title: Materials Data on Sr10P6O25 by Materials Project

description: Sr10(PO4)6O crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are three shorter (2.55 Å) and three longer (2.58 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.31–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.43–2.74 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 corners with two equivalent SrO6 pentagonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SrO6 pentagonal pyramids and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom.
DOI: 10.17188/1757931
title: Materials Data on K2NaSbF6 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: 10.17188/1757932
title: Materials Data on SrCa7Ti3Mn5O21 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: 10.17188/1757933
title: Materials Data on Yb2CuGe6 by Materials Project

description: Yb2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.25 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Yb–Cu bond lengths are 3.10 Å. There are a spread of Yb–Ge bond distances ranging from 3.09–3.34 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.35–2.44 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.86 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. All Ge–Ge bond lengths are 2.86 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Yb, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Cu, and five Ge atoms.
DOI: 10.17188/1757934
title: Materials Data on Gd4Co3 by Materials Project

description: Gd4Co3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.86–3.04 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.86–3.06 Å. In the third Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.86–3.04 Å. In the fourth Gd site, Gd is bonded to four Co atoms to form a mixture of distorted edge and corner-sharing GdCo4 tetrahedra. There are a spread of Gd–Co bond distances ranging from 2.82–3.03 Å. In the fifth Gd site, Gd is bonded to four Co atoms to form a mixture of distorted edge and corner-sharing GdCo4 tetrahedra. There are a spread of Gd–Co bond distances ranging from 2.82–3.03 Å. In the sixth Gd site, Gd is bonded to four Co atoms to form a mixture of distorted edge and corner-sharing GdCo4 tetrahedra. There are a spread of Gd–Co bond distances ranging from 2.81–3.01 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.38 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.37 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.38 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to six Gd and three Co atoms. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six Gd atoms.
DOI: 10.17188/1757935
title: Materials Data on Ba2Zn2TeP2O11 by Materials Project

description: Ba2Zn2TeP2O11 crystallizes in the monoclinic P2_1/c 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 2.66–3.30 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 2.70–3.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 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 corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.96 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1757937
title: Materials Data on BaNa6Th(CO4)6 by Materials Project

description: Na6BaTh(CO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share faces with two equivalent ThO12 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.95 Å) Ba–O bond lengths. Th is bonded to twelve O atoms to form ThO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.53 Å) and six longer (2.71 Å) Th–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Na, one Th, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, one Th, and one C atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one C atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Ba atom.
DOI: 10.17188/1758000
title: Materials Data on Si7NiN10 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: 10.17188/1758001
title: Materials Data on InSiH11C3Br3N by Materials Project

description: InSiC3NH11Br3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four InSiC3NH11Br3 clusters. In3+ is bonded to one N3- and three Br1- atoms to form InBr3N tetrahedra that share a cornercorner with one SiC3N tetrahedra. The In–N bond length is 2.25 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) In–Br bond lengths. Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one InBr3N tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.85 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. N3- is bonded in a 2-coordinate geometry to one In3+, one Si4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1758002
title: Materials Data on Rb2CuPdF6 by Materials Project

description: Rb2PdCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent PdF6 octahedra, and faces with four equivalent CuF6 octahedra. All Rb–F bond lengths are 3.00 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.18 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Pd2+, and one Cu2+ atom.
DOI: 10.17188/1758003
title: Materials Data on TiVRu2 by Materials Project

description: TiVRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiVRu2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Ru atoms. Both Ti–Ru bond lengths are 2.17 Å. V is bonded in a linear geometry to two equivalent Ru atoms. Both V–Ru bond lengths are 2.12 Å. Ru is bonded in a linear geometry to one Ti and one V atom.
DOI: 10.17188/1758004
title: Materials Data on CrPO10 by Materials Project

description: CrO6CrO4(PO4)2O2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cq4 molecules, four oxygen molecules, eight phosphoric acid molecules, and four CrO6 clusters. In each CrO6 cluster, Cr is bonded in an octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.83 Å) Cr–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom.