cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193034
title: Materials Data on BaSbTe3 by Materials Project

description: BaSbTe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven Te atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.65 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to five Te atoms to form distorted SbTe5 square pyramids that share corners with two equivalent SbTe6 octahedra, corners with two equivalent SbTe5 square pyramids, and edges with three equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Sb–Te bond distances ranging from 2.91–3.34 Å. In the second Sb2- site, Sb2- is bonded to six Te atoms to form distorted SbTe6 octahedra that share corners with two equivalent SbTe5 square pyramids, edges with four equivalent SbTe6 octahedra, and edges with three equivalent SbTe5 square pyramids. There are a spread of Sb–Te bond distances ranging from 2.91–3.48 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Sb2- atoms. In the second Te site, Te is bonded to four Ba2+ and one Sb2- atom to form distorted TeBa4Sb trigonal bipyramids that share corners with two equivalent TeSb5 square pyramids, corners with four equivalent TeBa4Sb trigonal bipyramids, and edges with four TeBa4Sb trigonal bipyramids. In the third Te site, Te is bonded to four Ba2+ and one Sb2- atom to form distorted TeBa4Sb trigonal bipyramids that share corners with three equivalent TeSb5 square pyramids, corners with four equivalent TeBa4Sb trigonal bipyramids, and edges with four TeBa4Sb trigonal bipyramids. In the fourth Te site, Te is bonded in a 1-coordinate geometry to one Sb2- and one Te atom. The Te–Te bond length is 3.11 Å. In the fifth Te site, Te is bonded to five Sb2- atoms to form distorted TeSb5 square pyramids that share corners with five TeBa4Sb trigonal bipyramids and edges with four equivalent TeSb5 square pyramids. In the sixth Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three Te atoms. Both Te–Te bond lengths are 3.19 Å.
DOI: 10.17188/1193035
title: Materials Data on SiP2O7 by Materials Project

description: SiP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.51 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1193036
title: Materials Data on Ba5Dy8Zn4O21 by Materials Project

description: Ba5Dy8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.88 Å) and eight longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.31–2.43 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.30–2.51 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Dy3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Dy3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4DyZn octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Dy3+ atoms to form distorted corner-sharing OBa2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193037
title: Materials Data on Ba3(GaN2)2 by Materials Project

description: Ba3(GaN2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–2.92 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form edge-sharing GaN4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.07 Å) Ga–N bond lengths. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form edge-sharing GaN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.03 Å) Ga–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms.
DOI: 10.17188/1193038
title: Materials Data on UF3 by Materials Project

description: UF3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. U3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of U–F bond distances ranging from 2.41–2.83 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent U3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent U3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent U3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent U3+ atoms.
DOI: 10.17188/1193039
title: Materials Data on CeCd by Materials Project

description: CeCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ce–Cd bond lengths are 3.33 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1193040
title: Materials Data on NpTe by Materials Project

description: NpTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded in a body-centered cubic geometry to eight equivalent Te atoms. All Np–Te bond lengths are 3.27 Å. Te is bonded in a body-centered cubic geometry to eight equivalent Np atoms.
DOI: 10.17188/1193041
title: Materials Data on Ca3AlSb3 by Materials Project

description: Ca3AlSb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent AlSb4 tetrahedra, corners with six equivalent CaSb5 trigonal bipyramids, edges with four equivalent CaSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, an edgeedge with one CaSb5 trigonal bipyramid, a faceface with one CaSb6 octahedra, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.43 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent AlSb4 tetrahedra, corners with three equivalent CaSb5 trigonal bipyramids, edges with four equivalent CaSb6 octahedra, edges with three equivalent AlSb4 tetrahedra, edges with three equivalent CaSb5 trigonal bipyramids, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.41 Å. In the third Ca2+ site, Ca2+ is bonded to five Sb3- atoms to form distorted CaSb5 trigonal bipyramids that share corners with nine CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, edges with four CaSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb5 trigonal bipyramids, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.25 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, edges with five CaSb6 octahedra, and edges with two equivalent CaSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Al–Sb bond distances ranging from 2.73–2.77 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6Al pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6Al pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1193042
title: Materials Data on Mn2MoP12 by Materials Project

description: MoMn2P12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 8-coordinate geometry to eight P+0.83- atoms. There are a spread of Mo–P bond distances ranging from 2.49–2.64 Å. Mn2+ is bonded to six P+0.83- atoms to form MnP6 octahedra that share corners with four equivalent PMoP3 tetrahedra and an edgeedge with one MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.20–2.29 Å. There are six inequivalent P+0.83- sites. In the first P+0.83- site, P+0.83- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.83- atoms. There are one shorter (2.20 Å) and two longer (2.23 Å) P–P bond lengths. In the second P+0.83- site, P+0.83- is bonded to one Mo6+ and three P+0.83- atoms to form distorted PMoP3 tetrahedra that share corners with four equivalent MnP6 octahedra and a cornercorner with one PMoP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of P–P bond distances ranging from 2.22–2.31 Å. In the third P+0.83- site, P+0.83- is bonded in a distorted single-bond geometry to one Mo6+, one Mn2+, and two P+0.83- atoms. The P–P bond length is 2.21 Å. In the fourth P+0.83- site, P+0.83- is bonded in a distorted single-bond geometry to one Mo6+, one Mn2+, and one P+0.83- atom. In the fifth P+0.83- site, P+0.83- is bonded in a distorted single-bond geometry to one Mo6+, one Mn2+, and two P+0.83- atoms. In the sixth P+0.83- site, P+0.83- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.83- atoms.
DOI: 10.17188/1193043
title: Materials Data on Nd3CuSnSe7 by Materials Project

description: Nd3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.57 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.53 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom.
DOI: 10.17188/1193044
title: Materials Data on Rb3AsSe4 by Materials Project

description: Rb3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with five equivalent AsSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one AsSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.50–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.88 Å. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with five equivalent RbSe7 pentagonal bipyramids and an edgeedge with one RbSe7 pentagonal bipyramid. There are a spread of As–Se bond distances ranging from 2.35–2.38 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+, one As5+, and one Se2- atom. The Se–Se bond length is 3.40 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one As5+ atom. In the third Se2- site, Se2- is bonded to five Rb1+ and one As5+ atom to form edge-sharing SeRb5As octahedra.
DOI: 10.17188/1193045
title: Materials Data on CaZn2(PO4)2 by Materials Project

description: CaZn2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.60 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1193046
title: Materials Data on Ba2CdS3 by Materials Project

description: Ba2CdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, edges with two equivalent BaS7 pentagonal bipyramids, edges with four equivalent CdS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and edges with four equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the second S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the third S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 22–56°.
DOI: 10.17188/1193047
title: Materials Data on SrAu5 by Materials Project

description: Au5Sr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to eighteen Au+0.40- atoms. There are six shorter (3.31 Å) and twelve longer (3.70 Å) Sr–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and six equivalent Au+0.40- atoms. All Au–Au bond lengths are 2.86 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Sr2+ and eight Au+0.40- atoms to form a mixture of corner, edge, and face-sharing AuSr4Au8 cuboctahedra. All Au–Au bond lengths are 2.86 Å.
DOI: 10.17188/1193048
title: Materials Data on Si3Ag3(SnP3)2 by Materials Project

description: (Ag)3(Sn)2(SiP2)3 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of eight 7440-31-5 molecules, twelve silver molecules, and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.28 Å. P+0.83+ is bonded in a distorted water-like geometry to two equivalent Si4- atoms.
DOI: 10.17188/1193049
title: Materials Data on SrSiO3 by Materials Project

description: SrSiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.69 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form distorted edge-sharing OSr3Si trigonal pyramids.
DOI: 10.17188/1193050
title: Materials Data on Cs6Si2O7 by Materials Project

description: Cs6Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.17 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.22 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom.