cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277041
title: Materials Data on Li2Ge7O15 by Materials Project

description: Li2Ge7O15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with ten GeO4 tetrahedra and an edgeedge with one GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight GeO4 tetrahedra and edges with two equivalent GeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six GeO4 tetrahedra and edges with three LiO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with three LiO6 octahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with three LiO6 octahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with three LiO6 octahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms.
DOI: 10.17188/1277042
title: Materials Data on MnNiGe by Materials Project

description: MnNiGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Ge atoms. There are three shorter (2.39 Å) and two longer (2.70 Å) Mn–Ni bond lengths. All Mn–Ge bond lengths are 2.75 Å. Ni is bonded in a 5-coordinate geometry to five equivalent Mn and six equivalent Ge atoms. All Ni–Ge bond lengths are 2.75 Å. Ge is bonded in a 12-coordinate geometry to six equivalent Mn, six equivalent Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å.
DOI: 10.17188/1277043
title: Materials Data on HgI2 by Materials Project

description: HgI2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of two HgI2 frameworks. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.88 Å. In the third Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.88 Å. In the fourth Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.88 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the seventh I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the eighth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms.
DOI: 10.17188/1277044
title: Materials Data on Ba7B4Se13 by Materials Project

description: Ba7B4Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.56 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.56 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–1.99 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–2.00 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to five Ba2+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.
DOI: 10.17188/1277045
title: Materials Data on EuCo8P5 by Materials Project

description: EuCo8P5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Eu2+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.06 Å) and four longer (3.13 Å) Eu–P bond lengths. There are five inequivalent Co+1.62+ sites. In the first Co+1.62+ site, Co+1.62+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.24 Å. In the second Co+1.62+ site, Co+1.62+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.30 Å) Co–P bond lengths. In the third Co+1.62+ site, Co+1.62+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.24 Å. In the fourth Co+1.62+ site, Co+1.62+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.18 Å) and four longer (2.30 Å) Co–P bond lengths. In the fifth Co+1.62+ site, Co+1.62+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.53 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Eu2+ and seven Co+1.62+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Eu2+ and six Co+1.62+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.62+ atoms.
DOI: 10.17188/1277046
title: Materials Data on Bi4I by Materials Project

description: Bi4I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one I atom. There are two shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. The Bi–I bond length is 3.64 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three Bi and three equivalent I atoms. There are one shorter (3.07 Å) and two longer (3.09 Å) Bi–Bi bond lengths. There are one shorter (3.62 Å) and two longer (3.70 Å) Bi–I bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.07–3.57 Å. In the fourth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four Bi atoms. The Bi–Bi bond length is 3.55 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.12 Å. In the sixth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi and two I atoms. Both Bi–Bi bond lengths are 3.11 Å. There are one shorter (3.12 Å) and one longer (3.17 Å) Bi–I bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.56 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to four Bi atoms. In the second I site, I is bonded in a single-bond geometry to two Bi atoms.
DOI: 10.17188/1277047
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.14–3.16 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are three shorter (3.14 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zn bond lengths are 2.72 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.13–3.15 Å. In the fifth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. The Mg–Mg bond length is 3.15 Å. All Mg–Zn bond lengths are 2.73 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are seven shorter (3.14 Å) and two longer (3.15 Å) Mg–Zn bond lengths. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å. In the third Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.78 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths.
DOI: 10.17188/1277048
title: Materials Data on Cs3Mo15Se17 by Materials Project

description: Cs3Mo15Se17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.97 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.
DOI: 10.17188/1277049
title: Materials Data on Ba6Nb4S13O3 by Materials Project

description: Ba6Nb4S13O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.33 Å. Both Ba–O bond lengths are 2.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine S2- and one O2- atom. There are a spread of Ba–S bond distances ranging from 3.23–3.74 Å. The Ba–O bond length is 2.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven S2- and two O2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.57 Å. Both Ba–O bond lengths are 2.88 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to two equivalent S2- and one O2- atom. There are one shorter (3.24 Å) and one longer (3.32 Å) Ba–S bond lengths. The Ba–O bond length is 2.76 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.28–2.32 Å. The Nb–O bond length is 1.85 Å. In the second Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.31 Å. In the third Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are one shorter (2.26 Å) and two longer (2.33 Å) Nb–S bond lengths. The Nb–O bond length is 1.85 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Nb5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three Ba2+ and one Nb5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Nb5+ atom to form distorted corner-sharing OBa3Nb tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Nb5+ atom to form distorted corner-sharing OBa3Nb tetrahedra.
DOI: 10.17188/1277050
title: Materials Data on GePb5O7 by Materials Project

description: Pb5GeO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.94 Å. In the second Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share corners with two equivalent GeO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.64 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.80 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.93 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PbO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom.
DOI: 10.17188/1277051
title: Materials Data on K2Ni4P4O15 (SG:15) 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: 10.17188/1277052
title: Materials Data on Na4Mn3P4O15 (SG:33) 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: 10.17188/1277053
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.54 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1277054
title: Materials Data on K6Mo10O33 (SG:1) 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: 10.17188/1277055
title: Materials Data on Ba6V4S11O5 (SG:62) 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