cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747701
title: Materials Data on Sr4PrMn5O15 by Materials Project

description: Sr4PrMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent PrO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one PrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with two equivalent PrO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.67–2.75 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.94 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one PrO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.80+ atoms.
DOI: 10.17188/1747702
title: Materials Data on NpTe3 by Materials Project

description: NpTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NpTe3 sheets oriented in the (0, 1, 0) direction. Np6+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Np–Te bond distances ranging from 3.19–3.24 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five equivalent Np6+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Np6+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.07 Å. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Np6+ and four equivalent Te2- atoms.
DOI: 10.17188/1747703
title: Materials Data on Li6V3P6WO24 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: 10.17188/1747704
title: Materials Data on Al2NiO4 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: 10.17188/1747705
title: Materials Data on CdSnPd2 by Materials Project

description: Pd2CdSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2CdSn ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Cd and one Sn atom. The Pd–Cd bond length is 2.71 Å. The Pd–Sn bond length is 2.46 Å. Cd is bonded in a linear geometry to two equivalent Pd atoms. Sn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1747706
title: Materials Data on Li2Mg2MnFe(PO4)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: 10.17188/1747707
title: Materials Data on Li2MnF6 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: 10.17188/1747708
title: Materials Data on VH10SO10 by Materials Project

description: VH10SO10 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two VH10SO10 ribbons oriented in the (0, 1, 0) direction. V4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.25 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V4+ and two H1+ atoms.
DOI: 10.17188/1747709
title: Materials Data on Mn2BiO5 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: 10.17188/1747710
title: Materials Data on LiNiPO4 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: 10.17188/1747711
title: Materials Data on K2LiYBr6 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: 10.17188/1747712
title: Materials Data on P4WO12 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: 10.17188/1747714
title: Materials Data on Cr2CuO4 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: 10.17188/1747715
title: Materials Data on K2Li2NiO4 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: 10.17188/1747716
title: Materials Data on In2SnPb by Materials Project

description: In2PbSn crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to eight In and four equivalent Sn atoms to form distorted InIn8Sn4 cuboctahedra that share corners with four equivalent InIn8Sn4 cuboctahedra, corners with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent PbIn4Sn4Pb4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.52 Å) In–In bond lengths. All In–Sn bond lengths are 3.51 Å. In the second In site, In is bonded to eight In and four equivalent Pb atoms to form distorted InIn8Pb4 cuboctahedra that share corners with four equivalent InIn8Pb4 cuboctahedra, corners with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent SnIn4Sn4Pb4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. All In–In bond lengths are 3.30 Å. All In–Pb bond lengths are 3.57 Å. Pb is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form PbIn4Sn4Pb4 cuboctahedra that share corners with four equivalent PbIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent PbIn4Sn4Pb4 cuboctahedra. All Pb–Pb bond lengths are 3.30 Å. All Pb–Sn bond lengths are 3.54 Å. Sn is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form SnIn4Sn4Pb4 cuboctahedra that share corners with four equivalent SnIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent SnIn4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.30 Å.
DOI: 10.17188/1747717
title: Materials Data on MnZnS4 by Materials Project

description: MnZnS4 is Marcasite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six S1- atoms to form MnS6 octahedra that share corners with four equivalent MnS6 octahedra and corners with eight equivalent ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are two shorter (2.27 Å) and four longer (2.32 Å) Mn–S bond lengths. Zn2+ is bonded to six S1- atoms to form ZnS6 octahedra that share corners with four equivalent ZnS6 octahedra and corners with eight equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Zn–S bond distances ranging from 2.48–2.58 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Zn2+, and one S1- atom. The S–S bond length is 2.13 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Mn2+, one Zn2+, and one S1- atom. The S–S bond length is 2.24 Å.
DOI: 10.17188/1747718
title: Materials Data on H3CSNOF2 by Materials Project

description: CNH3SOF2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight CNH3SOF2 clusters. C4+ is bonded to one N1- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SNOF2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.47 Å. There are three 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 C4+ atom. S2- is bonded to one N1-, one O2-, and two F1- atoms to form SNOF2 tetrahedra that share a cornercorner with one CH3N tetrahedra. The S–O bond length is 1.42 Å. Both S–F bond lengths are 1.61 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1747719
title: Materials Data on Na3Zn3As3O16 by Materials Project

description: Na3Zn3As3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.64 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.76 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom.
DOI: 10.17188/1747720
title: Materials Data on Ba5P3O13 by Materials Project

description: Ba5P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.06 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.11 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form face-sharing OBa6 octahedra. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom.
DOI: 10.17188/1747721
title: Materials Data on Zn(AgO2)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: 10.17188/1747722
title: Materials Data on Ba3Mn4PtO12 by Materials Project

description: Ba3Mn4PtO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.69–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.35 Å. In the third 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 2.73–3.01 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. Pt5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (1.98 Å) Pt–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two Mn+3.25+, and one Pt5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two Mn+3.25+, and one Pt5+ atom.
DOI: 10.17188/1747723
title: Materials Data on Li4Mn3(NiO4)3 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: 10.17188/1747724
title: Materials Data on CsScAgF6 by Materials Project

description: CsScAgF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to five F1- atoms to form distorted CsF5 square pyramids that share corners with four equivalent ScF6 octahedra and corners with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are four shorter (3.30 Å) and one longer (3.58 Å) Cs–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with four equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 32–46°. There are four shorter (2.02 Å) and two longer (2.05 Å) Sc–F bond lengths. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent ScF6 octahedra, and corners with six equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are two shorter (2.07 Å) and four longer (2.32 Å) Ag–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Sc3+, and one Ag2+ atom.
DOI: 10.17188/1747725
title: Materials Data on Ca3Yb2(GeO4)3 by Materials Project

description: Ca3Yb2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.55 Å) Ca–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Yb–O bond lengths are 2.28 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Yb3+, and one Ge4+ atom.