cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688196
title: Materials Data on NiH32C4S2(NO8)2 by Materials Project

description: NiH12(SO7)2((CH3)2NH2)2(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules, eight water molecules, and four NiH12(SO7)2 clusters. In each NiH12(SO7)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. There are six 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 1.00 Å. In the second 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 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.
DOI: 10.17188/1688197
title: Materials Data on KCo by Materials Project

description: KCo crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to six equivalent K and eight equivalent Co atoms. There are a spread of K–K bond distances ranging from 3.57–3.81 Å. There are a spread of K–Co bond distances ranging from 3.55–3.70 Å. Co is bonded in a 2-coordinate geometry to eight equivalent K and two equivalent Co atoms. Both Co–Co bond lengths are 2.20 Å.
DOI: 10.17188/1688199
title: Materials Data on CsUPNO9 by Materials Project

description: CsUPNO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.52 Å. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one P atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one U atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs, one U, and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Cs, one U, and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom.
DOI: 10.17188/1688200
title: Materials Data on EuCdPt by Materials Project

description: EuPtCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Eu–Pt bond distances ranging from 3.15–3.17 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent Cd atoms. There are a spread of Pt–Cd bond distances ranging from 2.84–2.88 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Pt atoms.
DOI: 10.17188/1688201
title: Materials Data on Mn11(CN5)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: 10.17188/1688203
title: Materials Data on K2YTi(PO4)3 by Materials Project

description: K2YTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.28 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Y–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1688204
title: Materials Data on Ba2TlHg by Materials Project

description: Ba2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Ba–Hg bond lengths are 3.69 Å. All Ba–Tl bond lengths are 3.69 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1688205
title: Materials Data on Cs3InI6 by Materials Project

description: (Cs)2CsInI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsInI6 framework. In the CsInI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.62 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a linear geometry to one Cs1+ and one In3+ atom.
DOI: 10.17188/1688206
title: Materials Data on CaCeC4 by Materials Project

description: CaCeC4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Ca–C bond distances ranging from 2.53–2.78 Å. Ce4+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Ce–C bond distances ranging from 2.52–2.78 Å. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Ca2+, two equivalent Ce4+, and one C+1.50- atom. The C–C bond length is 1.28 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three equivalent Ce4+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1688207
title: Materials Data on K2FeP2O7 by Materials Project

description: K2FeP2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to three equivalent O2- atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) K–O bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.00 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1688208
title: Materials Data on Li8Mn7Fe(BO3)8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1688209
title: Materials Data on Rb2YTlCl6 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: 10.17188/1688210
title: Materials Data on Li2VCrO4 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: 10.17188/1688211
title: Materials Data on CaMnBe2Si5O17 by Materials Project

description: CaBe2MnSi5O17 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–O bond distances ranging from 1.58–1.75 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one Mn atom.
DOI: 10.17188/1688212
title: Materials Data on Tm(BIr)4 by Materials Project

description: Tm(IrB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Ir and twelve equivalent B atoms. There are four shorter (2.96 Å) and eight longer (3.21 Å) Tm–Ir bond lengths. There are eight shorter (3.07 Å) and four longer (3.13 Å) Tm–B bond lengths. Ir is bonded in a 5-coordinate geometry to three equivalent Tm and five equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.26 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm, five equivalent Ir, and one B atom. The B–B bond length is 1.86 Å.
DOI: 10.17188/1688213
title: Materials Data on KNi(BrO2)3 by Materials Project

description: KNi(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.00 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.94 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Br3+ atom. The O–Br bond length is 1.71 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.
DOI: 10.17188/1688214
title: Materials Data on LiNi9O13 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: 10.17188/1688215
title: Materials Data on FeCoPt2 by Materials Project

description: Pt2FeCo crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded in a distorted hexagonal planar geometry to three equivalent Co2+ and three equivalent Pt2- atoms. All Fe–Co bond lengths are 2.37 Å. All Fe–Pt bond lengths are 2.64 Å. Co2+ is bonded in a distorted hexagonal planar geometry to three equivalent Fe2+ and three equivalent Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three equivalent Fe2+ and three equivalent Pt2- atoms to form distorted PtFe3Pt3 cuboctahedra that share corners with six equivalent PtCo3Pt9 cuboctahedra and edges with twelve PtFe3Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.94 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Co2+ and nine Pt2- atoms to form distorted PtCo3Pt9 cuboctahedra that share corners with twelve PtFe3Pt3 cuboctahedra, edges with twelve PtFe3Pt3 cuboctahedra, and faces with six equivalent PtCo3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.68 Å.
DOI: 10.17188/1688216
title: Materials Data on Zr6Be15Co8 by Materials Project

description: Be15Zr6Co8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Zr, and four equivalent Co atoms to form a mixture of face and corner-sharing BeZr4Be4Co4 cuboctahedra. All Be–Be bond lengths are 2.26 Å. All Be–Zr bond lengths are 2.78 Å. All Be–Co bond lengths are 2.38 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Be–Co bond lengths are 2.38 Å. In the third Be site, Be is bonded in a distorted q6 geometry to six Be, three equivalent Zr, and three equivalent Co atoms. All Be–Be bond lengths are 2.22 Å. All Be–Zr bond lengths are 2.81 Å. All Be–Co bond lengths are 2.32 Å. Zr is bonded in a 12-coordinate geometry to eight Be and four equivalent Co atoms. All Zr–Co bond lengths are 2.65 Å. Co is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.
DOI: 10.17188/1688217
title: Materials Data on Yb5Sn4 by Materials Project

description: Yb5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.15–3.40 Å. In the second Yb site, Yb is bonded to seven Sn atoms to form distorted YbSn7 pentagonal bipyramids that share corners with four equivalent YbSn6 octahedra, corners with six equivalent YbSn7 pentagonal bipyramids, edges with two equivalent YbSn7 pentagonal bipyramids, faces with two equivalent YbSn6 octahedra, and faces with three equivalent YbSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Yb–Sn bond distances ranging from 3.33–3.65 Å. In the third Yb site, Yb is bonded to six Sn atoms to form distorted YbSn6 octahedra that share corners with four equivalent YbSn6 octahedra, corners with eight equivalent YbSn7 pentagonal bipyramids, and faces with four equivalent YbSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Yb–Sn bond distances ranging from 3.13–3.53 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 2.89 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.11 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom.
DOI: 10.17188/1688218
title: Materials Data on CsTlF3 by Materials Project

description: CsTlF3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight TlF6 octahedra. All Cs–F bond lengths are 3.46 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.67 Å. In the second Tl site, Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.21 Å. F is bonded in a 6-coordinate geometry to four equivalent Cs and two Tl atoms.
DOI: 10.17188/1688219
title: Materials Data on K3Li by Materials Project

description: (K)3Li crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two lithium molecules and one K framework. In the K framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight K atoms. There are four shorter (4.31 Å) and four longer (4.36 Å) K–K bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight equivalent K atoms.
DOI: 10.17188/1688220
title: Materials Data on AcMgO3 by Materials Project

description: MgAcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.01 Å. Ac is bonded to twelve equivalent O atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Ac–O bond lengths are 2.84 Å. O is bonded in a distorted linear geometry to two equivalent Mg and four equivalent Ac atoms.
DOI: 10.17188/1688221
title: Materials Data on Mn3CrP4 by Materials Project

description: CrMn3P4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cr6+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Cr–P bond distances ranging from 2.28–2.40 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent CrP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.39 Å. In the third Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent CrP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.27–2.39 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms.