cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313227
title: Materials Data on K2Fe2(SO4)3 by Materials Project

description: K2Fe2(SO4)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 3-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.41 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 2.88–3.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.17 Å) Fe–O bond lengths. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Fe3+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S+5.33+ atom.
DOI: 10.17188/1313228
title: Materials Data on NiPt by Materials Project

description: PtNi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt2- is bonded to four equivalent Pt2- and eight equivalent Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing PtNi8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.64 Å. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1313229
title: Materials Data on YTe3 by Materials Project

description: YTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two YTe3 sheets oriented in the (0, 1, 0) direction. Y3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are five shorter (3.22 Å) and four longer (3.30 Å) Y–Te bond lengths. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent Y3+ atoms. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the third Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Te1- atoms.
DOI: 10.17188/1313230
title: Materials Data on YCuTe2 by Materials Project

description: YCuTe2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with four equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. There are four shorter (3.11 Å) and two longer (3.16 Å) Y–Te bond lengths. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with eight equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are two shorter (3.05 Å) and four longer (3.09 Å) Y–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with three YTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are three shorter (2.61 Å) and one longer (2.69 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Y3+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeY3Cu2 square pyramids. In the second Te2- site, Te2- is bonded to three Y3+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeY3Cu2 square pyramids.
DOI: 10.17188/1313231
title: Materials Data on Na5(SiO3)6 by Materials Project

description: Na5(SiO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the third Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.27–3.07 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 two SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Na and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to three Na and one Si atom.
DOI: 10.17188/1313232
title: Materials Data on Eu(GaSb)2 by Materials Project

description: EuGa2Sb2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.39–3.47 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.41–3.48 Å. In the third Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.39–3.47 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.40–3.47 Å. There are eight inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the fifth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.86 Å) Ga–Sb bond lengths. In the sixth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.72–2.86 Å. In the seventh Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.87 Å) Ga–Sb bond lengths. In the eighth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.72–2.87 Å. There are eight inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Eu2+ and three Ga2+ atoms.
DOI: 10.17188/1313233
title: Materials Data on Sr2ZnCu2(SO)2 by Materials Project

description: Sr2Cu2ZnO2S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.20 Å. All Sr–O bond lengths are 2.60 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.43 Å. Zn2+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Zn–S bond lengths are 3.10 Å. All Zn–O bond lengths are 2.02 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Cu1+, and one Zn2+ atom. O2- is bonded to four equivalent Sr2+ and two equivalent Zn2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313234
title: Materials Data on Sr3MgIrO6 by Materials Project

description: Sr3MgIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.75 Å. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Mg–O bond lengths are 2.19 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with two equivalent MgO6 pentagonal pyramids. All Ir–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Sr2+, one Mg2+, and one Ir4+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4MgIr octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1313235
title: Materials Data on Ca3ReO6 by Materials Project

description: Ca3ReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.99 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ca–O bond distances ranging from 2.28–2.34 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is two shorter (1.94 Å) and four longer (1.95 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Re6+ atom to form distorted corner-sharing OCa3Re tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Re6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Re6+ atom.
DOI: 10.17188/1313236
title: Materials Data on DyCuTe2 by Materials Project

description: DyCuTe2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with four equivalent CuTe4 tetrahedra, edges with six DyTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. There are four shorter (3.10 Å) and two longer (3.14 Å) Dy–Te bond lengths. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with eight equivalent CuTe4 tetrahedra, edges with six DyTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are two shorter (3.04 Å) and four longer (3.08 Å) Dy–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six DyTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with three DyTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are three shorter (2.60 Å) and one longer (2.68 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Dy3+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeDy3Cu2 square pyramids. In the second Te2- site, Te2- is bonded to three Dy3+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeDy3Cu2 square pyramids.
DOI: 10.17188/1313237
title: Materials Data on Y4C5 by Materials Project

description: Y4C5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five C+2.40- atoms to form YC5 trigonal bipyramids that share corners with two equivalent CY5C octahedra, corners with four equivalent YC5 trigonal bipyramids, and edges with two equivalent YC5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Y–C bond distances ranging from 2.42–2.70 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to nine C+2.40- atoms. There are a spread of Y–C bond distances ranging from 2.45–2.90 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with four equivalent CY5C octahedra and edges with six CY6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second C+2.40- site, C+2.40- is bonded to five Y3+ and one C+2.40- atom to form CY5C octahedra that share corners with six CY6 octahedra, corners with two equivalent YC5 trigonal bipyramids, and edges with six CY6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. The C–C bond length is 1.33 Å. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to six Y3+ and one C+2.40- atom.
DOI: 10.17188/1313238
title: Materials Data on PrIr2 by Materials Project

description: PrIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Pr–Ir bond lengths are 3.20 Å. Ir is bonded to six equivalent Pr and six equivalent Ir atoms to form a mixture of face, edge, and corner-sharing IrPr6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å.
DOI: 10.17188/1313239
title: Materials Data on Zn3N2 by Materials Project

description: Zn3N2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.02–2.32 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second N3- site, N3- is bonded in a distorted octahedral geometry to six equivalent Zn2+ atoms.
DOI: 10.17188/1313240
title: Materials Data on CsTeSe3 by Materials Project

description: CsTeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.92 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.67- atoms. There are a spread of Te–Se bond distances ranging from 2.66–3.24 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Te4+, and one Se+1.67- atom. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.42 Å.
DOI: 10.17188/1313262
title: Materials Data on ZrGeSb by Materials Project

description: ZrGeSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Sb atoms. All Zr–Ge bond lengths are 2.90 Å. There are four shorter (2.98 Å) and one longer (3.15 Å) Zr–Sb bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.72 Å. Sb is bonded in a 5-coordinate geometry to five equivalent Zr atoms.
DOI: 10.17188/1313263
title: Materials Data on NaCa9Mg(PO4)7 by Materials Project

description: Ca9MgNa(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.84 Å) Na–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one 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 a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.
DOI: 10.17188/1313264
title: Materials Data on KCa9Mg(PO4)7 by Materials Project

description: Ca9MgK(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.33 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.