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DOE OSTI2020

Materials Data on Rb2Mn3Se4 by Materials Project

Rb2Mn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.86 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing MnSe4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.62 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.58 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Cd3Te4 by Materials Project

Cs2Cd3Te4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.00–4.16 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.97 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. All Cd–Te bond lengths are 2.90 Å. Te2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Cd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Mn3Te4 by Materials Project

Cs2Mn3Te4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.98–4.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing MnTe4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.79 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing MnTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. Te2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Zn3Se4 by Materials Project

Na2Zn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.19–3.56 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.60 Å) Zn–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to four equivalent Na1+ and three Zn2+ atoms.

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Materials Data on K2Zn3S4 by Materials Project

K2Zn3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.46 Å) Zn–S bond lengths. S2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Zn2+ atoms.

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Materials Data on Rb2Co3S4 by Materials Project

Rb2Co3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.47 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.20 Å. In the second Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CoS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Co–S bond lengths. S2- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and three Co2+ atoms.

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Materials Data on K2Zn3Se4 by Materials Project

K2Zn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.69 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.59 Å) Zn–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Zn2+ atoms.

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Materials Data on Na(Mo2O3)2 by Materials Project

NaMo4O6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 3.05 Å. There are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Mo–O bond lengths. In the second Mo+2.75+ site, Mo+2.75+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.15 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.75+ atoms.

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Materials Data on Cs2Hg3Se4 by Materials Project

Cs2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.05 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing HgSe4 trigonal pyramids. There are two shorter (2.52 Å) and two longer (3.32 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and three Hg2+ atoms.

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Materials Data on KEu2CuS6 by Materials Project

KEu2CuS6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S1- atoms. There are a spread of K–S bond distances ranging from 3.27–3.50 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of Eu–S bond distances ranging from 2.85–3.02 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of Eu–S bond distances ranging from 2.78–3.10 Å. Cu1+ is bonded in a tetrahedral geometry to four S1- atoms. There are two shorter (2.22 Å) and two longer (2.36 Å) Cu–S bond lengths. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded to four Eu2+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SEu4Cu trigonal bipyramids. In the second S1- site, S1- is bonded in a 1-coordinate geometry to two equivalent K1+, two Eu2+, one Cu1+, and one S1- atom. The S–S bond length is 2.07 Å. In the third S1- site, S1- is bonded in a 5-coordinate geometry to two equivalent K1+, two Eu2+, and one S1- atom.

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Materials Data on KRbMnV2O7 by Materials Project

RbKV2MnO7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.98 Å) and four longer (3.04 Å) Rb–O bond lengths. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Mn–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one V5+, and one Mn2+ atom.

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Materials Data on YF3 by Materials Project

YF3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to ten F1- atoms. There are eight shorter (2.36 Å) and two longer (2.69 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Y3+ and one F1- atom. The F–F bond length is 2.40 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent Y3+ and eight equivalent F1- atoms.

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Materials Data on YCoO3 by Materials Project

YCoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.30 Å) and two longer (2.80 Å) Y–O bond lengths. Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 trigonal bipyramids. There is two shorter (1.86 Å) and three longer (2.10 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Co3+ atom to form a mixture of edge and corner-sharing OY3Co tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr4(FeAs)10 by Materials Project

NaSr4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Na–As bond lengths are 3.28 Å. Sr2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Sr–As bond distances ranging from 3.25–3.32 Å. There are two inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Sr2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe+2.10+ atoms.

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Materials Data on Co(PtO2)3 by Materials Project

CoPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Co2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.41 Å) Co–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and three Pt+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCoPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Pt+3.33+ atoms to form a mixture of edge and corner-sharing OCo2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Mg(PtO2)3 by Materials Project

Mg(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.42 Å) Mg–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Pt+3.33+ atoms to form a mixture of distorted corner and edge-sharing OMgPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Pt+3.33+ atoms to form a mixture of corner and edge-sharing OMg2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BaSm5Al3Si9N20O by Materials Project

BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.13–3.24 Å. Both Ba–O bond lengths are 3.09 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.82 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.81 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sm–N bond distances ranging from 2.42–2.51 Å. The Sm–O bond length is 2.38 Å. In the fourth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Sm–N bond distances ranging from 2.36–2.51 Å. The Sm–O bond length is 2.39 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Sm–N bond distances ranging from 2.37–2.51 Å. The Sm–O bond length is 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Al–N bond distances ranging from 1.84–2.06 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.05 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.04 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Si–N bond distances ranging from 1.72–1.93 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.91 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–N bond distances ranging from 1.72–1.91 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with six NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the tenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the eleventh N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the twelfth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the nineteenth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. In the twentieth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with three NSm2Si2 tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.

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Materials Data on SrCu2O3 by Materials Project

SrCu2O3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Sr–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with ten equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent OSr4Cu2 octahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

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