cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704328
title: Materials Data on Ti2(InBr3)3 by Materials Project

description: Ti2(InBr3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Ti2(InBr3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.64 Å. In the second Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.53–2.63 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.21 Å) and two longer (3.23 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.40 Å) and two longer (3.41 Å) In–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms.
DOI: 10.17188/1704329
title: Materials Data on Na3H5(SeO4)4 by Materials Project

description: Na3H5(SeO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with six SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are four shorter (2.44 Å) and two longer (2.58 Å) Na–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom.
DOI: 10.17188/1704330
title: Materials Data on CaYb3 by Materials Project

description: CaYb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded to twelve Yb atoms to form CaYb12 cuboctahedra that share corners with four equivalent CaYb12 cuboctahedra, corners with eight equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen equivalent YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Ca–Yb bond distances ranging from 3.83–3.90 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaYb12 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaYb12 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.83–3.90 Å. In the second Yb site, Yb is bonded to four equivalent Ca and eight equivalent Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent YbCa4Yb8 cuboctahedra, corners with eight equivalent CaYb12 cuboctahedra, edges with twenty-four YbCa4Yb8 cuboctahedra, faces with six equivalent CaYb12 cuboctahedra, and faces with twelve YbCa4Yb8 cuboctahedra.
DOI: 10.17188/1704331
title: Materials Data on Li3Mn2(CO5)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: 10.17188/1704332
title: Materials Data on MgBi5 by Materials Project

description: MgBi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Bi atoms to form MgBi12 cuboctahedra that share corners with eighteen equivalent BiMg3Bi9 cuboctahedra, edges with six equivalent MgBi12 cuboctahedra, faces with two equivalent MgBi12 cuboctahedra, and faces with six equivalent BiMg3Bi9 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.51 Å) Mg–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to three equivalent Mg and nine Bi atoms to form distorted BiMg3Bi9 cuboctahedra that share corners with nine equivalent MgBi12 cuboctahedra, corners with nine equivalent BiMg3Bi9 cuboctahedra, edges with six equivalent BiMg3Bi9 cuboctahedra, faces with three equivalent MgBi12 cuboctahedra, and faces with five equivalent BiMg3Bi9 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.54 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Bi atoms.
DOI: 10.17188/1704333
title: Materials Data on Na2VF5 by Materials Project

description: Na2VF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.93 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 1.94–2.07 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the third F1- site, F1- is bonded to two Na1+ and two V3+ atoms to form distorted corner-sharing FNa2V2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom.
DOI: 10.17188/1704334
title: Materials Data on Ga21Rh4 by Materials Project

description: Rh4Ga21 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Rh4Ga21 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.73 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.48–2.78 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Rh and eight equivalent Ga atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a linear geometry to two Rh and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.88 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and three equivalent Ga atoms. There are one shorter (2.75 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted single-bond geometry to one Rh atom. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.87 Å. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. The Ga–Ga bond length is 2.70 Å.
DOI: 10.17188/1704335
title: Materials Data on MnAl24Cr by Materials Project

description: CrMnAl24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Cr–Al bond distances ranging from 2.66–2.68 Å. Mn is bonded in a cuboctahedral geometry to twelve Al atoms. All Mn–Al bond lengths are 2.67 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.93 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.93 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.82 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are one shorter (2.77 Å) and one longer (2.91 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms.
DOI: 10.17188/1704337
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight Ga atoms to form distorted MgMg4Ga8 cuboctahedra that share corners with six equivalent MgMg4Ga8 cuboctahedra, edges with fourteen MgMg4Ga8 cuboctahedra, and faces with eight equivalent MgMg5Ga7 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.93–3.08 Å. In the second Mg site, Mg is bonded to five Mg and seven Ga atoms to form distorted MgMg5Ga7 cuboctahedra that share corners with twelve equivalent MgMg5Ga7 cuboctahedra, edges with ten MgMg4Ga8 cuboctahedra, and faces with eight MgMg4Ga8 cuboctahedra. There are one shorter (3.03 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.92–3.09 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to seven Mg atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1704338
title: Materials Data on ScBC by Materials Project

description: ScBC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to six equivalent B and six equivalent C atoms to form a mixture of face and edge-sharing ScB6C6 cuboctahedra. All Sc–B bond lengths are 2.49 Å. All Sc–C bond lengths are 2.49 Å. B is bonded in a trigonal planar geometry to six equivalent Sc and three equivalent C atoms. All B–C bond lengths are 1.69 Å. C is bonded in a distorted trigonal planar geometry to six equivalent Sc and three equivalent B atoms.
DOI: 10.17188/1704340
title: Materials Data on GeS2 by Materials Project

description: GeS2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.26 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.26 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.26 Å. In the fourth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.26 Å. In the fifth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. All Ge–S bond lengths are 2.26 Å. In the sixth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.26 Å) Ge–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the ninth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the tenth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the eleventh S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the twelfth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms.
DOI: 10.17188/1704341
title: Materials Data on LaScGe by Materials Project

description: LaScGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.22 Å) and one longer (3.46 Å) La–Ge bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Sc–Ge bond lengths are 2.90 Å. Ge is bonded in a 9-coordinate geometry to five equivalent La and four equivalent Sc atoms.
DOI: 10.17188/1704342
title: Materials Data on CeCrO3 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: 10.25678/0002ma
title: Data for: Temperature modulates stress response in mainstream anammox reactors

description: Autotrophic nitrogen removal by anaerobic ammonium oxidizing (anammox) bacteria is an energy-efficient nitrogen removal process in wastewater treatment. However, full-scale deployment under mainstream conditions remains challenging for practitioners due to the high stress susceptibility of anammox bacteria towards fluctuations in dissolved oxygen (DO) and temperature. Here, we investigated the response of microbial biofilms with verified anammox activity to DO shocks under 20 °C and 14 °C. While pulse disturbances of 0.3 mg L−1 DO prompted only moderate declines in the NH4+ removal rates, 1.0 mg L−1 DO led to complete but reversible inhibition of the NH4+ removal activity in all reactors. Genome-centric metagenomics and metatranscriptomics were used to investigate the stress response on various biological levels. We show that temperature regime and strength of DO perturbations induced divergent responses from the process level down to the transcriptional profile of individual taxa. Community-wide gene expression differed significantly depending on the temperature regime in all reactors, and we found a noticeable impact of DO disturbances on genes involved in transcription, translation, replication and posttranslational modification at 20 °C but not 14 °C. Genome-centric analysis revealed that different anammox species and other key biofilm taxa differed in their transcriptional responses to distinct temperature regimes and DO disturbances.
DOI: 10.17188/1704343
title: Materials Data on BeO2 by Materials Project

description: BeO2 is quartz (alpha)-like structured and crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BeO2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.62 Å. In the second Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There is two shorter (1.58 Å) and two longer (1.62 Å) Be–O bond length. In the third Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.62 Å. In the fourth Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.63 Å. In the fifth Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.62 Å. In the sixth Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.62 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Be atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Be atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Be atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Be atoms.
DOI: 10.17188/1704344
title: Materials Data on CsSmGeSe4 by Materials Project

description: CsSmGeSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.19 Å. Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with two equivalent SmSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.98–3.15 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and edges with three equivalent SmSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.37–2.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Sm3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Ge4+ atom.
DOI: 10.17188/1704345
title: Materials Data on KMg2(PO4)2 by Materials Project

description: KMg2(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.95–3.28 Å. Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.92–1.96 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Mg, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one P atom.